[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]-3-phenyl-propyl] 4-[(E)-N-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoylamino]-C-methyl-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]-3-phenyl-propyl] 4-[(E)-N-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoylamino]-C-methyl-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]-3-phenyl-propyl] 4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methyl-carbonimidoyl]benzoate CAS Name: 4-[(1E)-1-[[6-(2,5-dioxo-1-pyrrolyl)-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]-3-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]-3-phenylpropyl] 4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]benzoate Traditional Name: 4-[(E)-N-(6-maleimidohexanoylamino)-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]-3-phenyl-propyl] ester Formula: C59H88N8O11 MolecularWeight: 1085.37702

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)COC(=O)C3=CC=C(C=C3)C(=NNC(=O)CCCCCN4C(=O)C=CC4=O)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(CC2=CC=CC=C2)COC(=O)C3=CC=C(C=C3)/C(=N/NC(=O)CCCCCN4C(=O)C=CC4=O)/C)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C

InChI

InChI=1S/C59H88N8O11/c1-14-39(6)54(65(11)58(74)52(37(2)3)61-57(73)53(38(4)5)64(9)10)47(76-12)35-51(71)66-33-21-24-46(66)55(77-13)40(7)56(72)60-45(34-42-22-17-15-18-23-42)36-78-59(75)44-28-26-43(27-29-44)41(8)62-63-48(68)25-19-16-20-32-67-49(69)30-31-50(67)70/h15,17-18,22-23,26-31,37-40,45-47,52-55H,14,16,19-21,24-25,32-36H2,1-13H3,(H,60,72)(H,61,73)(H,63,68)/b62-41+