4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;methane;methyl 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxylate;methyl 4-amino-1-methylpyrrole-2-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-[4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;hydrochloride

C96H139ClN12O27 — CID 160826793

About 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;methane;methyl 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxylate;methyl 4-amino-1-methylpyrrole-2-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-[4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;hydrochloride

4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;methane;methyl 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxylate;methyl 4-amino-1-methylpyrrole-2-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-[4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;hydrochloride (PubChem CID 160826793) has the molecular formula C96H139ClN12O27 and a molecular weight of 1928.68 g/mol. Its IUPAC name is 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;methane;methyl 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxylate;methyl 4-amino-1-methylpyrrole-2-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-[4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;methane;methyl 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxylate;methyl 4-amino-1-methylpyrrole-2-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-[4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;hydrochloride
• PubChem CID: 160826793
• Molecular Formula: C96H139ClN12O27
• Molecular Weight: 1928.68 g/mol
• Exact Mass: 1926.96
• IUPAC Name: 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;methane;methyl 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxylate;methyl 4-amino-1-methylpyrrole-2-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-[4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;hydrochloride
• SMILES: C.C.C.C.C.C.C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)OC)n(C)c3)c(OC)cc2C(=O)N2CCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCC(=O)O)c(OC)cc2C(=O)N2CCC[C@H]2C1OC1CCCCO1.COC(=O)c1cc(N)cn1C.COC(=O)c1cc(NC(=O)CCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)cn1C.Cl
• InChI: InChI=1S/C33H42N4O10.C26H34N2O9.C24H28N4O6.C7H10N2O2.6CH4.ClH/c1-5-14-46-33(41)37-24-19-27(44-16-9-11-28(38)34-21-17-25(32(40)43-4)35(2)20-21)26(42-3)18-22(24)30(39)36-13-8-10-23(36)31(37)47-29-12-6-7-15-45-29;1-3-12-36-26(32)28-19-16-21(34-14-7-9-22(29)30)20(33-2)15-17(19)24(31)27-11-6-8-18(27)25(28)37-23-10-4-5-13-35-23;1-27-14-15(10-19(27)24(31)33-3)26-22(29)7-5-9-34-21-12-18-17(11-20(21)32-2)23(30)28-8-4-6-16(28)13-25-18;1-9-4-5(8)3-6(9)7(10)11-2;;;;;;;/h5,17-20,23,29,31H,1,6-16H2,2-4H3,(H,34,38);3,15-16,18,23,25H,1,4-14H2,2H3,(H,29,30);10-14,16H,4-9H2,1-3H3,(H,26,29);3-4H,8H2,1-2H3;6*1H4;1H/t23-,29?,31?;18-,23?,25?;16-;;;;;;;;/m000......../s1
• InChIKey: SBUDTOSKUOQIDS-MDVAEANTSA-N
• XLogP: 15.36
• TPSA: 439.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1928.68
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;methane;methyl 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxylate;methyl 4-amino-1-methylpyrrole-2-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-[4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;hydrochloride?

The IUPAC name of 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;methane;methyl 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxylate;methyl 4-amino-1-methylpyrrole-2-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-[4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;hydrochloride (CID 160826793) is 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;methane;methyl 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxylate;methyl 4-amino-1-methylpyrrole-2-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-[4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;hydrochloride.

What is the SMILES notation for 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;methane;methyl 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxylate;methyl 4-amino-1-methylpyrrole-2-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-[4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;hydrochloride?

The canonical SMILES for 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;methane;methyl 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxylate;methyl 4-amino-1-methylpyrrole-2-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-[4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;hydrochloride is C.C.C.C.C.C.C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)OC)n(C)c3)c(OC)cc2C(=O)N2CCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCC(=O)O)c(OC)cc2C(=O)N2CCC[C@H]2C1OC1CCCCO1.COC(=O)c1cc(N)cn1C.COC(=O)c1cc(NC(=O)CCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)cn1C.Cl.

What is the InChIKey of 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;methane;methyl 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxylate;methyl 4-amino-1-methylpyrrole-2-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-[4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;hydrochloride?

The InChIKey is SBUDTOSKUOQIDS-MDVAEANTSA-N. The full InChI is InChI=1S/C33H42N4O10.C26H34N2O9.C24H28N4O6.C7H10N2O2.6CH4.ClH/c1-5-14-46-33(41)37-24-19-27(44-16-9-11-28(38)34-21-17-25(32(40)43-4)35(2)20-21)26(42-3)18-22(24)30(39)36-13-8-10-23(36)31(37)47-29-12-6-7-15-45-29;1-3-12-36-26(32)28-19-16-21(34-14-7-9-22(29)30)20(33-2)15-17(19)24(31)27-11-6-8-18(27)25(28)37-23-10-4-5-13-35-23;1-27-14-15(10-19(27)24(31)33-3)26-22(29)7-5-9-34-21-12-18-17(11-20(21)32-2)23(30)28-8-4-6-16(28)13-25-18;1-9-4-5(8)3-6(9)7(10)11-2;;;;;;;/h5,17-20,23,29,31H,1,6-16H2,2-4H3,(H,34,38);3,15-16,18,23,25H,1,4-14H2,2H3,(H,29,30);10-14,16H,4-9H2,1-3H3,(H,26,29);3-4H,8H2,1-2H3;6*1H4;1H/t23-,29?,31?;18-,23?,25?;16-;;;;;;;;/m000......../s1.

What are the key properties of 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;methane;methyl 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxylate;methyl 4-amino-1-methylpyrrole-2-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-[4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;hydrochloride?

4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;methane;methyl 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxylate;methyl 4-amino-1-methylpyrrole-2-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-[4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;hydrochloride has a molecular weight of 1928.68 g/mol, XLogP of 15.36, 31 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;methane;methyl 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxylate;methyl 4-amino-1-methylpyrrole-2-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-[4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;hydrochloride is sourced from PubChem (CID 160826793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).