Molecule ID: 70678714

IUPAC Name: (4S)-5-[[(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,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-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]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(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)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]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]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

Description: The molecule is a corticotropin-releasing hormone from human/rat composed of Ser, Glu, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Ala, Arg, Ala, Glu, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Met, Glu, Ile and Ile-NH2 residues joined in sequence. It is a corticotropin-releasing hormone and a peptidyl amide.

SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCSC)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](CCC(=O)O)N=C(O)[C@H](C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](C)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(=O)O)N=C(O)[C@@H](N)CO)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(=N)O

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

InChI: InChI=1S/C209H346N60O62S2/c1-31-108(22)163(166(216)291)265-204(329)165(110(24)33-3)266-185(310)130(59-68-158(285)286)244-183(308)132(71-79-333-30)247-188(313)135(81-100(6)7)251-177(302)119(46-37-38-72-210)238-175(300)121(48-40-74-226-208(219)220)240-195(320)144(90-153(215)276)257-198(323)146(95-271)261-194(319)142(88-116-92-223-97-228-116)249-170(295)114(28)231-173(298)123(52-61-150(212)273)241-178(303)124(53-62-151(213)274)235-169(294)113(27)233-186(311)134(80-99(4)5)250-182(307)125(54-63-152(214)275)242-179(304)126(55-64-154(277)278)236-168(293)112(26)230-172(297)120(47-39-73-225-207(217)218)234-167(292)111(25)232-174(299)131(70-78-332-29)246-180(305)128(57-66-156(281)282)245-189(314)139(85-104(14)15)259-201(326)161(106(18)19)263-184(309)129(58-67-157(283)284)243-176(301)122(49-41-75-227-209(221)222)239-187(312)136(82-101(8)9)252-190(315)137(83-102(10)11)253-193(318)143(89-117-93-224-98-229-117)256-192(317)141(87-115-44-35-34-36-45-115)260-202(327)162(107(20)21)264-197(322)140(86-105(16)17)254-196(321)145(91-160(289)290)258-191(316)138(84-103(12)13)255-199(324)147(96-272)262-203(328)164(109(23)32-2)267-200(325)148-50-42-76-268(148)206(331)149-51-43-77-269(149)205(330)133(60-69-159(287)288)248-181(306)127(56-65-155(279)280)237-171(296)118(211)94-270/h34-36,44-45,92-93,97-114,118-149,161-165,270-272H,31-33,37-43,46-91,94-96,210-211H2,1-30H3,(H2,212,273)(H2,213,274)(H2,214,275)(H2,215,276)(H2,216,291)(H,223,228)(H,224,229)(H,230,297)(H,231,298)(H,232,299)(H,233,311)(H,234,292)(H,235,294)(H,236,293)(H,237,296)(H,238,300)(H,239,312)(H,240,320)(H,241,303)(H,242,304)(H,243,301)(H,244,308)(H,245,314)(H,246,305)(H,247,313)(H,248,306)(H,249,295)(H,250,307)(H,251,302)(H,252,315)(H,253,318)(H,254,321)(H,255,324)(H,256,317)(H,257,323)(H,258,316)(H,259,326)(H,260,327)(H,261,319)(H,262,328)(H,263,309)(H,264,322)(H,265,329)(H,266,310)(H,267,325)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H4,217,218,225)(H4,219,220,226)(H4,221,222,227)/t108-,109-,110-,111-,112-,113-,114-,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-,148-,149-,161-,162-,163-,164-,165-/m0/s1

Molecular Properties:
- Polar Surface Area: 2030.0 Ų
- LogP: -12.7