2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-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-carboxylic acid

C42H48N6O11 — CID 118045754

About 2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-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-carboxylic acid

2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-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-carboxylic acid (PubChem CID 118045754) has the molecular formula C42H48N6O11 and a molecular weight of 812.88 g/mol. Its IUPAC name is 2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-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-carboxylic acid.

Molecular Properties

• Compound Name: 2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-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-carboxylic acid
• PubChem CID: 118045754
• Molecular Formula: C42H48N6O11
• Molecular Weight: 812.88 g/mol
• Exact Mass: 812.34
• IUPAC Name: 2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-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-carboxylic acid
• SMILES: COC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCCC4C(OC4CCCCO4)N5C(=O)O)cn3C)cc2)cn1C
• InChI: InChI=1S/C42H48N6O11/c1-45-23-26(19-33(45)41(52)56-4)25-12-14-27(15-13-25)44-38(50)32-20-28(24-46(32)2)43-36(49)10-8-18-57-35-22-31-29(21-34(35)55-3)39(51)47-16-7-9-30(47)40(48(31)42(53)54)59-37-11-5-6-17-58-37/h12-15,19-24,30,37,40H,5-11,16-18H2,1-4H3,(H,43,49)(H,44,50)(H,53,54)
• InChIKey: GSHNLDHTDWQBRX-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 192.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.88
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-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-carboxylic acid?

The IUPAC name of 2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-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-carboxylic acid (CID 118045754) is 2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-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-carboxylic acid.

What is the SMILES notation for 2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-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-carboxylic acid?

The canonical SMILES for 2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-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-carboxylic acid is COC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCCC4C(OC4CCCCO4)N5C(=O)O)cn3C)cc2)cn1C.

What is the InChIKey of 2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-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-carboxylic acid?

The InChIKey is GSHNLDHTDWQBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O11/c1-45-23-26(19-33(45)41(52)56-4)25-12-14-27(15-13-25)44-38(50)32-20-28(24-46(32)2)43-36(49)10-8-18-57-35-22-31-29(21-34(35)55-3)39(51)47-16-7-9-30(47)40(48(31)42(53)54)59-37-11-5-6-17-58-37/h12-15,19-24,30,37,40H,5-11,16-18H2,1-4H3,(H,43,49)(H,44,50)(H,53,54).

What are the key properties of 2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-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-carboxylic acid?

2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-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-carboxylic acid has a molecular weight of 812.88 g/mol, XLogP of 5.85, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-3-[4-[[5-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-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-carboxylic acid is sourced from PubChem (CID 118045754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).