(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-azanylbutyl)-19-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-13-(1H-indol-3-ylmethyl)-7-[(3-nitro-4-oxidanyl-phenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonylamino]-3-methyl-butanoic acid

Systemtic Name: (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-azanylbutyl)-19-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-13-(1H-indol-3-ylmethyl)-7-[(3-nitro-4-oxidanyl-phenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonylamino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-16-benzyl-7-[(4-hydroxy-3-nitro-phenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-4-hydroxy-1,4-dioxobutyl]amino]-7-[(4-hydroxy-3-nitrophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-4-hydroxy-4-oxobutanoyl]amino]-16-benzyl-7-[(4-hydroxy-3-nitrophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-4-hydroxy-4-keto-butanoyl]amino]-16-benzyl-7-(4-hydroxy-3-nitro-benzyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]amino]-3-methyl-butyric acid Formula: C50H63N11O14S2 MolecularWeight: 1106.23052

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC(=C(C=C2)O)[N+](=O)[O-])CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)N

Isomeric SMILES

CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC(=C(C=C2)O)[N+](=O)[O-])CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C50H63N11O14S2/c1-26(2)42(50(72)73)60-49(71)38-25-77-76-24-37(58-43(65)31(52)22-41(63)64)48(70)56-34(18-27-10-4-3-5-11-27)45(67)57-36(21-29-23-53-32-13-7-6-12-30(29)32)47(69)54-33(14-8-9-17-51)44(66)55-35(46(68)59-38)19-28-15-16-40(62)39(20-28)61(74)75/h3-7,10-13,15-16,20,23,26,31,33-38,42,53,62H,8-9,14,17-19,21-22,24-25,51-52H2,1-2H3,(H,54,69)(H,55,66)(H,56,70)(H,57,67)(H,58,65)(H,59,68)(H,60,71)(H,63,64)(H,72,73)/t31-,33-,34-,35-,36-,37-,38-,42-/m0/s1