2-[[2-[[5-azanyl-2-[(2-azanyl-4-methyl-pentanoyl)amino]-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid; 2-[[2-[2-[[2-[2-[[1-[2-[[2-[[2-[2-[[2-[[2-[[2-[[4-azanyl-2-[[2-[2,6-bis(azanyl)hexanoylamino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]ethanoyl]pyrrolidin-2

Systemtic Name: 2-[[2-[[5-azanyl-2-[(2-azanyl-4-methyl-pentanoyl)amino]-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid; 2-[[2-[2-[[2-[2-[[1-[2-[[2-[[2-[2-[[2-[[2-[[2-[[4-azanyl-2-[[2-[2,6-bis(azanyl)hexanoylamino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]ethanoyl]pyrrolidin-2 Openeye Name: 2-[[2-[[5-amino-2-[(2-amino-4-methyl-pentanoyl)amino]-5-oxo-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid; 2-[[2-[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanyl-propanoy CAS Name: 2-[[2-[[5-amino-2-[(2-amino-4-methyl-1-oxopentyl)amino]-1,5-dioxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(1H-indol-3-yl)propanoic acid; 2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[(2,6-diamino-1-oxohexyl)amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-mercapto-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino IUPAC Name: 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid; 2-[[2-[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pr Traditional Name: 2-[[2-[[5-amino-2-[(2-amino-4-methyl-pentanoyl)amino]-5-keto-pentanoyl]amino]-3-mercapto-propanoyl]amino]-3-(1H-indol-3-yl)propionic acid; 2-[[2-[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-mercapto-propanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]prolyl]amino]acetyl]amino]-3-mercapto-propanoyl]amino]prop Formula: C97H149N25O28S4 MolecularWeight: 2241.63166

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CS)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)N.CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NC(CS)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)N

Isomeric SMILES

CCC(C)C(C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CS)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)N.CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NC(CS)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)N

InChI

InChI=1S/C72H113N19O22S3.C25H36N6O6S/c1-8-37(6)59(71(111)79-31-56(95)91-23-13-17-52(91)70(110)78-30-55(94)81-49(32-114)67(107)80-38(7)60(100)89-51(34-116)68(108)88-48(72(112)113)25-36(4)5)90-69(109)50(33-115)82-54(93)29-77-62(102)46(26-39-28-76-42-16-10-9-14-40(39)42)86-64(104)44(19-21-58(98)99)83-63(103)43(18-20-57(96)97)84-66(106)47(27-53(75)92)87-65(105)45(24-35(2)3)85-61(101)41(74)15-11-12-22-73;1-13(2)9-16(26)22(33)29-18(7-8-21(27)32)23(34)31-20(12-38)24(35)30-19(25(36)37)10-14-11-28-17-6-4-3-5-15(14)17/h9-10,14,16,28,35-38,41,43-52,59,76,114-116H,8,11-13,15,17-27,29-34,73-74H2,1-7H3,(H2,75,92)(H,77,102)(H,78,110)(H,79,111)(H,80,107)(H,81,94)(H,82,93)(H,83,103)(H,84,106)(H,85,101)(H,86,104)(H,87,105)(H,88,108)(H,89,100)(H,90,109)(H,96,97)(H,98,99)(H,112,113);3-6,11,13,16,18-20,28,38H,7-10,12,26H2,1-2H3,(H2,27,32)(H,29,33)(H,30,35)(H,31,34)(H,36,37)