prop-2-enyl (6aS)-3-[4-[[5-[[2-[(2-ethoxycarbonyl-1-methyl-imidazol-4-yl)carbamoyl]-1-methyl-imidazol-4-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-oxidanylidene-butoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxidanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

Systemtic Name: prop-2-enyl (6aS)-3-[4-[[5-[[2-[(2-ethoxycarbonyl-1-methyl-imidazol-4-yl)carbamoyl]-1-methyl-imidazol-4-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-oxidanylidene-butoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxidanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate Openeye Name: allyl (6aS)-3-[4-[[5-[[2-[(2-ethoxycarbonyl-1-methyl-imidazol-4-yl)carbamoyl]-1-methyl-imidazol-4-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-oxo-butoxy]-2-methoxy-11-oxo-6-tetrahydropyran-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate CAS Name: (6aS)-3-[4-[[5-[[[2-[[(2-ethoxycarbonyl-1-methyl-4-imidazolyl)amino]-oxomethyl]-1-methyl-4-imidazolyl]amino]-oxomethyl]-1-methyl-3-pyrrolyl]amino]-4-oxobutoxy]-2-methoxy-6-(2-oxanyloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid prop-2-enyl ester IUPAC Name: prop-2-enyl (6aS)-3-[4-[[5-[[2-[(2-ethoxycarbonyl-1-methylimidazol-4-yl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate Traditional Name: (6aS)-3-[4-[[5-[[2-[(2-carbethoxy-1-methyl-imidazol-4-yl)carbamoyl]-1-methyl-imidazol-4-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-keto-butoxy]-11-keto-2-methoxy-6-tetrahydropyran-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid allyl ester Formula: C44H54N10O12 MolecularWeight: 914.95936

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=NC(=CN1C)NC(=O)C2=NC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)CCCOC4=C(C=C5C(=C4)N(C(C6CCCN6C5=O)OC7CCCCO7)C(=O)OCC=C)OC

Isomeric SMILES

CCOC(=O)C1=NC(=CN1C)NC(=O)C2=NC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)CCCOC4=C(C=C5C(=C4)N(C([C@@H]6CCCN6C5=O)OC7CCCCO7)C(=O)OCC=C)OC

InChI

InChI=1S/C44H54N10O12/c1-7-17-65-44(60)54-29-22-32(31(61-6)21-27(29)41(58)53-16-11-13-28(53)42(54)66-36-15-9-10-18-64-36)63-19-12-14-35(55)45-26-20-30(50(3)23-26)39(56)48-33-24-51(4)37(46-33)40(57)49-34-25-52(5)38(47-34)43(59)62-8-2/h7,20-25,28,36,42H,1,8-19H2,2-6H3,(H,45,55)(H,48,56)(H,49,57)/t28-,36?,42?/m0/s1