methyl (2R)-2-[[(6aS,8S)-5-(2-azanylethyl)-8-(hexadecylsulfonylamino)-6,11-bis(oxidanylidene)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl]carbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-propanoate

Systemtic Name: methyl (2R)-2-[[(6aS,8S)-5-(2-azanylethyl)-8-(hexadecylsulfonylamino)-6,11-bis(oxidanylidene)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl]carbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-propanoate Openeye Name: methyl (2R)-2-[[(6aS,8S)-5-(2-aminoethyl)-8-(hexadecylsulfonylamino)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-propanoate CAS Name: (2R)-2-[[[(6aS,8S)-5-(2-aminoethyl)-8-(hexadecylsulfonylamino)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-oxomethyl]amino]-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]thio]propanoic acid methyl ester IUPAC Name: methyl (2R)-2-[[(6aS,8S)-5-(2-aminoethyl)-8-(hexadecylsulfonylamino)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate Traditional Name: (2R)-2-[[(6aS,8S)-5-(2-aminoethyl)-8-(cetylsulfonylamino)-6,11-diketo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-2-carbonyl]amino]-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]thio]propionic acid methyl ester Formula: C50H81N5O7S2 MolecularWeight: 928.33744

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCS(=O)(=O)NC1CC2C(=O)N(C3=C(C=C(C=C3)C(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OC)C(=O)N2C1)CCN

Isomeric SMILES

CCCCCCCCCCCCCCCCS(=O)(=O)N[C@H]1C[C@H]2C(=O)N(C3=C(C=C(C=C3)C(=O)N[C@@H](CSC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=O)OC)C(=O)N2C1)CCN

InChI

InChI=1S/C50H81N5O7S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-64(60,61)53-42-35-46-49(58)54(31-30-51)45-28-27-41(34-43(45)48(57)55(46)36-42)47(56)52-44(50(59)62-6)37-63-32-29-40(5)26-22-25-39(4)24-21-23-38(2)3/h23,25,27-29,34,42,44,46,53H,7-22,24,26,30-33,35-37,51H2,1-6H3,(H,52,56)/b39-25+,40-29+/t42-,44-,46-/m0/s1