methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate

C42H47N3O8 — CID 89006764

About methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate

methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate (PubChem CID 89006764) has the molecular formula C42H47N3O8 and a molecular weight of 721.85 g/mol. Its IUPAC name is methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate
• PubChem CID: 89006764
• Molecular Formula: C42H47N3O8
• Molecular Weight: 721.85 g/mol
• Exact Mass: 721.34
• IUPAC Name: methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate
• SMILES: C=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCc3cc(CCC(=O)OC)cc(COc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c3)cc2C)C1
• InChI: InChI=1S/C42H47N3O8/c1-8-31-11-25(2)21-44(31)41(47)33-17-36(49-5)38(13-27(33)4)52-23-29-14-28(9-10-40(46)51-7)15-30(16-29)24-53-39-19-35-34(18-37(39)50-6)42(48)45-22-26(3)12-32(45)20-43-35/h13-20,31-32H,2-3,8-12,21-24H2,1,4-7H3/t31-,32+/m1/s1
• InChIKey: ACQVLRWIZISBDX-ZWXJPIIXSA-N
• XLogP: 6.94
• TPSA: 116.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.85
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate?

The IUPAC name of methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate (CID 89006764) is methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate?

The canonical SMILES for methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate is C=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCc3cc(CCC(=O)OC)cc(COc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c3)cc2C)C1.

What is the InChIKey of methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate?

The InChIKey is ACQVLRWIZISBDX-ZWXJPIIXSA-N. The full InChI is InChI=1S/C42H47N3O8/c1-8-31-11-25(2)21-44(31)41(47)33-17-36(49-5)38(13-27(33)4)52-23-29-14-28(9-10-40(46)51-7)15-30(16-29)24-53-39-19-35-34(18-37(39)50-6)42(48)45-22-26(3)12-32(45)20-43-35/h13-20,31-32H,2-3,8-12,21-24H2,1,4-7H3/t31-,32+/m1/s1.

What are the key properties of methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate?

methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate has a molecular weight of 721.85 g/mol, XLogP of 6.94, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate is sourced from PubChem (CID 89006764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).