(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C50H57N5O15 — CID 138713302

About (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 138713302) has the molecular formula C50H57N5O15 and a molecular weight of 968.03 g/mol. Its IUPAC name is (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 138713302
• Molecular Formula: C50H57N5O15
• Molecular Weight: 968.03 g/mol
• Exact Mass: 967.39
• IUPAC Name: (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1C[C@H]2C(O)N(C(=O)OCc3cc4c(n3C)C(=O)C=C(OC)C4=O)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OC(C)(C)C)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C50H57N5O15/c1-26-15-34-46(60)54(48(62)69-25-28-17-31-42(51(28)6)36(56)22-41(66-9)43(31)57)32-20-39(37(64-7)18-29(32)44(58)52(34)23-26)67-13-11-10-12-14-68-40-21-33-30(19-38(40)65-8)45(59)53-24-27(2)16-35(53)47(61)55(33)49(63)70-50(3,4)5/h17-22,34-35,46-47,60-61H,1-2,10-16,23-25H2,3-9H3/t34-,35-,46?,47?/m0/s1
• InChIKey: FWMPCUTUCKPNDT-JMZGCEEESA-N
• XLogP: 5.67
• TPSA: 225.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.03
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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 (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 138713302) is (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1C[C@H]2C(O)N(C(=O)OCc3cc4c(n3C)C(=O)C=C(OC)C4=O)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OC(C)(C)C)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is FWMPCUTUCKPNDT-JMZGCEEESA-N. The full InChI is InChI=1S/C50H57N5O15/c1-26-15-34-46(60)54(48(62)69-25-28-17-31-42(51(28)6)36(56)22-41(66-9)43(31)57)32-20-39(37(64-7)18-29(32)44(58)52(34)23-26)67-13-11-10-12-14-68-40-21-33-30(19-38(40)65-8)45(59)53-24-27(2)16-35(53)47(61)55(33)49(63)70-50(3,4)5/h17-22,34-35,46-47,60-61H,1-2,10-16,23-25H2,3-9H3/t34-,35-,46?,47?/m0/s1.

What are the key properties of (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 968.03 g/mol, XLogP of 5.67, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 138713302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).