Molecule ID: 70678690

IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoic acid

Description: The molecule is a corticotropin-releasing hormone from sheep composed of Ser, Gln, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Thr, Lys, Ala, Asp, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Leu, Asp, Ile and Ala-NH2 residues joined in sequence. It has a role as a diagnostic agent. It is a corticotropin-releasing hormone and a peptidyl amide.

SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CO)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](C)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](C)N=C(O)[C@H](CCCCN)N=C(O)[C@@H](N=C(O)[C@H](CCSC)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CO)N=C(O)[C@@H](N=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@@H](N)CO)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)C(O)=N[C@@H](C)C(=N)O

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch3][Ring2][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@@H1][Branch3][Ring1][Ring2][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Branch1][C][C][S][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch2][S][=C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][#Branch2][Ring1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@@H1][Branch2][Branch1][S][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][O][C@@H1][Branch1][C][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=N][O]

InChI: InChI=1S/C206H341N59O62S/c1-31-106(23)161(200(323)226-108(25)164(215)287)261-194(317)143(88-158(285)286)254-185(308)133(78-100(11)12)247-183(306)131(76-98(7)8)245-173(296)118(47-37-39-68-208)232-171(294)119(48-40-69-222-205(216)217)234-190(313)140(85-152(214)274)252-195(318)144(92-267)257-189(312)138(83-114-89-220-94-224-114)242-166(289)110(27)228-170(293)121(52-59-148(210)270)235-174(297)122(53-60-149(211)271)230-165(288)109(26)229-180(303)129(74-96(3)4)244-177(300)124(55-62-151(213)273)237-191(314)141(86-156(281)282)243-167(290)111(28)227-169(292)117(46-36-38-67-207)240-202(325)163(112(29)269)263-179(302)127(66-73-328-30)239-175(298)125(56-63-153(275)276)238-182(305)135(80-102(15)16)255-198(321)159(104(19)20)259-178(301)126(57-64-154(277)278)236-172(295)120(49-41-70-223-206(218)219)233-181(304)130(75-97(5)6)246-184(307)132(77-99(9)10)248-188(311)139(84-115-90-221-95-225-115)251-187(310)137(82-113-44-34-33-35-45-113)256-199(322)160(105(21)22)260-193(316)136(81-103(17)18)249-192(315)142(87-157(283)284)253-186(309)134(79-101(13)14)250-196(319)145(93-268)258-201(324)162(107(24)32-2)262-197(320)146-50-42-71-264(146)204(327)147-51-43-72-265(147)203(326)128(58-65-155(279)280)241-176(299)123(54-61-150(212)272)231-168(291)116(209)91-266/h33-35,44-45,89-90,94-112,116-147,159-163,266-269H,31-32,36-43,46-88,91-93,207-209H2,1-30H3,(H2,210,270)(H2,211,271)(H2,212,272)(H2,213,273)(H2,214,274)(H2,215,287)(H,220,224)(H,221,225)(H,226,323)(H,227,292)(H,228,293)(H,229,303)(H,230,288)(H,231,291)(H,232,294)(H,233,304)(H,234,313)(H,235,297)(H,236,295)(H,237,314)(H,238,305)(H,239,298)(H,240,325)(H,241,299)(H,242,289)(H,243,290)(H,244,300)(H,245,296)(H,246,307)(H,247,306)(H,248,311)(H,249,315)(H,250,319)(H,251,310)(H,252,318)(H,253,309)(H,254,308)(H,255,321)(H,256,322)(H,257,312)(H,258,324)(H,259,301)(H,260,316)(H,261,317)(H,262,320)(H,263,302)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H4,216,217,222)(H4,218,219,223)/t106-,107-,108-,109-,110-,111-,112+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,159-,160-,161-,162-,163-/m0/s1

Molecular Properties:
- Polar Surface Area: 1990.0 Ų
- LogP: -17.0