(7S,10S,13S)-N-[(2S)-1-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-13-[[(2S)-2-[2-[2-[ethyl-[4-[(4-nitrophenyl)diazenyl]phenyl]amino]ethylamino]ethanoylamino]-3-methyl-butanoyl]amino]-10-(2-methylpropyl)-4,9,12,15-tetrakis(oxidanylidene)-1-oxa-5,8,11-triazacyclopentadecane-7-carboxamide

Systemtic Name: (7S,10S,13S)-N-[(2S)-1-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-13-[[(2S)-2-[2-[2-[ethyl-[4-[(4-nitrophenyl)diazenyl]phenyl]amino]ethylamino]ethanoylamino]-3-methyl-butanoyl]amino]-10-(2-methylpropyl)-4,9,12,15-tetrakis(oxidanylidene)-1-oxa-5,8,11-triazacyclopentadecane-7-carboxamide Openeye Name: (7S,10S,13S)-N-[(1S)-2-[[2-[(2-amino-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]-13-[[(2S)-2-[[2-[2-[N-ethyl-4-(4-nitrophenyl)azo-anilino]ethylamino]acetyl]amino]-3-methyl-butanoyl]amino]-10-isobutyl-4,9,12,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadecane-7-carboxamide CAS Name: (7S,10S,13S)-N-[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-13-[[(2S)-2-[[2-[2-[N-ethyl-4-(4-nitrophenyl)azoanilino]ethylamino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-10-(2-methylpropyl)-4,9,12,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadecane-7-carboxamide IUPAC Name: (7S,10S,13S)-N-[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-13-[[(2S)-2-[[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetyl]amino]-3-methylbutanoyl]amino]-10-(2-methylpropyl)-4,9,12,15-tetraoxo-1-oxa-5,8,11-triazacyclopentadecane-7-carboxamide Traditional Name: (7S,10S,13S)-N-[(1S)-2-[[2-[(2-amino-2-keto-ethyl)amino]-2-keto-ethyl]amino]-1-benzyl-2-keto-ethyl]-13-[[(2S)-2-[[2-[2-[N-ethyl-4-(4-nitrophenyl)azo-anilino]ethylamino]acetyl]amino]-3-methyl-butanoyl]amino]-10-isobutyl-4,9,12,15-tetraketo-1-oxa-5,8,11-triazacyclopentadecane-7-carboxamide Formula: C52H70N14O13 MolecularWeight: 1099.1982

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CCNCC(=O)NC(C(C)C)C(=O)NC1CC(=O)OCCC(=O)NCC(NC(=O)C(NC1=O)CC(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NCC(=O)NCC(=O)N)C3=CC=C(C=C3)N=NC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CCN(CCNCC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CC(=O)OCCC(=O)NC[C@H](NC(=O)[C@@H](NC1=O)CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC(=O)NCC(=O)N)C3=CC=C(C=C3)N=NC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C52H70N14O13/c1-6-65(36-16-12-34(13-17-36)63-64-35-14-18-37(19-15-35)66(77)78)22-21-54-29-45(70)62-47(32(4)5)52(76)60-40-26-46(71)79-23-20-43(68)55-27-41(61-49(73)38(24-31(2)3)58-50(40)74)51(75)59-39(25-33-10-8-7-9-11-33)48(72)57-30-44(69)56-28-42(53)67/h7-19,31-32,38-41,47,54H,6,20-30H2,1-5H3,(H2,53,67)(H,55,68)(H,56,69)(H,57,72)(H,58,74)(H,59,75)(H,60,76)(H,61,73)(H,62,70)/t38-,39-,40-,41-,47-/m0/s1