[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-1-phenyl-propyl] 4-[(E)-C-methyl-N-[6-[3-methylsulfanyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]hexanoylamino]carbonimidoyl]benzoate

Systemtic Name: [2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-1-phenyl-propyl] 4-[(E)-C-methyl-N-[6-[3-methylsulfanyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]hexanoylamino]carbonimidoyl]benzoate Openeye Name: [2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-1-phenyl-propyl] 4-[(E)-C-methyl-N-[6-(3-methylsulfanyl-2,5-dioxo-pyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate CAS Name: 4-[(1E)-1-[[6-[3-(methylthio)-2,5-dioxo-1-pyrrolidinyl]-1-oxohexyl]hydrazinylidene]ethyl]benzoic acid [2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]-methylamino]-3-methoxy-5-methyl-1-oxoheptyl]-2-pyrrolidinyl]-3-methoxy-2-methyl-1-oxopropyl]amino]-1-phenylpropyl] ester IUPAC Name: [2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[(E)-C-methyl-N-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate Traditional Name: 4-[(E)-N-[6-[2,5-diketo-3-(methylthio)pyrrolidino]hexanoylamino]-C-methyl-carbonimidoyl]benzoic acid [2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-1-phenyl-propyl] ester Formula: C60H92N8O11S MolecularWeight: 1133.48448

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)C(=NNC(=O)CCCCCN4C(=O)CC(C4=O)SC)C)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C

Isomeric SMILES

CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)/C(=N/NC(=O)CCCCCN4C(=O)CC(C4=O)SC)/C)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C

InChI

InChI=1S/C60H92N8O11S/c1-16-38(6)53(66(12)59(75)51(36(2)3)62-57(73)52(37(4)5)65(10)11)46(77-13)34-49(70)67-33-23-26-45(67)54(78-14)39(7)56(72)61-41(9)55(43-24-19-17-20-25-43)79-60(76)44-30-28-42(29-31-44)40(8)63-64-48(69)27-21-18-22-32-68-50(71)35-47(80-15)58(68)74/h17,19-20,24-25,28-31,36-39,41,45-47,51-55H,16,18,21-23,26-27,32-35H2,1-15H3,(H,61,72)(H,62,73)(H,64,69)/b63-40+