5-[[1-[[1-[[6-azanyl-1-(carboxymethylamino)-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-[2-[[2-[[2-[(2-azanyl-3-phenyl-propanoyl)amino]-3-sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoic acid

Systemtic Name: 5-[[1-[[1-[[6-azanyl-1-(carboxymethylamino)-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-[2-[[2-[[2-[(2-azanyl-3-phenyl-propanoyl)amino]-3-sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoic acid Openeye Name: 5-[[1-[[2-[[5-amino-1-(carboxymethylcarbamoyl)pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-[[2-[[2-[[2-[(2-amino-3-phenyl-propanoyl)amino]-3-sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-5-oxo-pentanoic acid CAS Name: 5-[[1-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[2-[(2-amino-1-oxo-3-phenylpropyl)amino]-3-mercapto-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxoethyl]amino]-5-oxopentanoic acid IUPAC Name: 5-[[1-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid Traditional Name: 5-[[1-[[2-[[5-amino-1-(carboxymethylcarbamoyl)pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-keto-4-[[2-[[2-[[3-mercapto-2-(phenylalanylamino)propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]valeric acid Formula: C49H71N11O12S MolecularWeight: 1038.21954

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCN)C(=O)NCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CS)NC(=O)C(CC3=CC=CC=C3)N

Isomeric SMILES

CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCN)C(=O)NCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CS)NC(=O)C(CC3=CC=CC=C3)N

InChI

InChI=1S/C49H71N11O12S/c1-27(2)20-36(46(69)58-37(22-30-23-52-33-15-9-8-14-31(30)33)47(70)56-34(16-10-11-19-50)44(67)54-25-41(64)65)57-45(68)35(17-18-40(62)63)55-39(61)24-53-49(72)42(28(3)4)60-48(71)38(26-73)59-43(66)32(51)21-29-12-6-5-7-13-29/h5-9,12-15,23,27-28,32,34-38,42,52,73H,10-11,16-22,24-26,50-51H2,1-4H3,(H,53,72)(H,54,67)(H,55,61)(H,56,70)(H,57,68)(H,58,69)(H,59,66)(H,60,71)(H,62,63)(H,64,65)