[3-[[5-[[5-[[5-[[5-[3-[[(6aS)-2-methoxy-11-oxidanylidene-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-azanyl-propylidene]azanium chloride

Systemtic Name: [3-[[5-[[5-[[5-[[5-[3-[[(6aS)-2-methoxy-11-oxidanylidene-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-azanyl-propylidene]azanium chloride Openeye Name: [3-[[5-[[5-[[5-[[5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-amino-propylidene]ammonium chloride CAS Name: [3-[[[5-[[[5-[[[5-[[[5-[[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-oxopropyl]amino]-1-methyl-2-pyrrolyl]-oxomethyl]amino]-1-methyl-2-pyrrolyl]-oxomethyl]amino]-1-methyl-2-pyrrolyl]-oxomethyl]amino]-1-methyl-2-pyrrolyl]-oxomethyl]amino]-1-aminopropylidene]ammonium chloride IUPAC Name: [3-[[5-[[5-[[5-[[5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-aminopropylidene]azanium chloride Traditional Name: [3-[[5-[[5-[[5-[[5-[3-[[(6aS)-11-keto-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-amino-propylidene]ammonium chloride Formula: C43H50ClN13O8 MolecularWeight: 912.3924

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=CC=C1NC(=O)CCOC2=C(C=C3C(=C2)N=CC4CCCN4C3=O)OC)C(=O)NC5=CC=C(N5C)C(=O)NC6=CC=C(N6C)C(=O)NC7=CC=C(N7C)C(=O)NCCC(=[NH2+])N.[Cl-]

Isomeric SMILES

CN1C(=CC=C1NC(=O)CCOC2=C(C=C3C(=C2)N=C[C@@H]4CCCN4C3=O)OC)C(=O)NC5=CC=C(N5C)C(=O)NC6=CC=C(N6C)C(=O)NC7=CC=C(N7C)C(=O)NCCC(=[NH2+])N.[Cl-]

InChI

InChI=1S/C43H49N13O8.ClH/c1-52-27(39(58)46-18-16-33(44)45)8-13-35(52)49-41(60)29-10-15-37(54(29)3)51-42(61)30-11-14-36(55(30)4)50-40(59)28-9-12-34(53(28)2)48-38(57)17-20-64-32-22-26-25(21-31(32)63-5)43(62)56-19-6-7-24(56)23-47-26;/h8-15,21-24H,6-7,16-20H2,1-5H3,(H3,44,45)(H,46,58)(H,48,57)(H,49,60)(H,50,59)(H,51,61);1H/t24-;/m0./s1