Molecule ID: 71728416

IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is one of the primary forms of gastrin that is a 34-membered peptide consisting of Gln, Leu, Gly, Pro, Gln, Gly, Pro, Pro, His, Leu, Val, Ala, Asp, Pro, Ser, Lys, Lys, Gln, Gly, Pro, Trp, Leu, Glu, Glu, Glu, Glu, Glu, Ala, Tyr, Gly, Trp, Met, Asp and Phe residues joined in sequence.

SMILES: CSCC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CO)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)N=C(O)[C@H](C)N=C(O)[C@@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CN=C(O)[C@H](CCC(=N)O)N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N)CCC(=N)O)C(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=O)O

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

InChI: InChI=1S/C176H253N43O54S/c1-89(2)70-116(205-149(245)103(179)45-53-132(180)222)152(248)189-85-137(227)215-64-23-36-127(215)169(265)203-109(47-55-134(182)224)151(247)188-86-138(228)217-66-27-40-131(217)175(271)219-68-26-39-130(219)171(267)210-122(77-99-82-183-88-190-99)165(261)207-118(72-91(5)6)167(263)214-146(92(7)8)173(269)192-94(10)148(244)211-124(79-145(241)242)174(270)218-67-25-38-129(218)172(268)213-126(87-220)168(264)195-107(35-20-22-63-178)155(251)194-106(34-19-21-62-177)156(252)196-108(46-54-133(181)223)150(246)187-84-136(226)216-65-24-37-128(216)170(266)209-121(76-98-81-185-105-33-18-16-31-102(98)105)164(260)206-117(71-90(3)4)162(258)201-114(52-60-143(237)238)160(256)200-113(51-59-142(235)236)159(255)199-112(50-58-141(233)234)158(254)198-111(49-57-140(231)232)157(253)197-110(48-56-139(229)230)154(250)191-93(9)147(243)204-119(73-96-41-43-100(221)44-42-96)153(249)186-83-135(225)193-120(75-97-80-184-104-32-17-15-30-101(97)104)163(259)202-115(61-69-274-11)161(257)208-123(78-144(239)240)166(262)212-125(176(272)273)74-95-28-13-12-14-29-95/h12-18,28-33,41-44,80-82,88-94,103,106-131,146,184-185,220-221H,19-27,34-40,45-79,83-87,177-179H2,1-11H3,(H2,180,222)(H2,181,223)(H2,182,224)(H,183,190)(H,186,249)(H,187,246)(H,188,247)(H,189,248)(H,191,250)(H,192,269)(H,193,225)(H,194,251)(H,195,264)(H,196,252)(H,197,253)(H,198,254)(H,199,255)(H,200,256)(H,201,258)(H,202,259)(H,203,265)(H,204,243)(H,205,245)(H,206,260)(H,207,261)(H,208,257)(H,209,266)(H,210,267)(H,211,244)(H,212,262)(H,213,268)(H,214,263)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,272,273)/t93-,94-,103-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,146-/m0/s1

Molecular Properties:
- Polar Surface Area: 1550.0 Ų
- LogP: -13.7