3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid

C48H54N8O10 — CID 139558670

About 3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid

3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 139558670) has the molecular formula C48H54N8O10 and a molecular weight of 903.01 g/mol. Its IUPAC name is 3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• PubChem CID: 139558670
• Molecular Formula: C48H54N8O10
• Molecular Weight: 903.01 g/mol
• Exact Mass: 902.40
• IUPAC Name: 3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccc(N)cc5)n(C)c4)cc3)n(C)c1)N(C(=O)O)C(OC1CCCCO1)C1CCCCN1C2=O
• InChI: InChI=1S/C48H54N8O10/c1-53-27-30(23-38(53)44(58)52-33-18-14-31(49)15-19-33)29-12-16-32(17-13-29)51-45(59)39-24-34(28-54(39)2)50-42(57)10-8-22-64-41-26-37-35(25-40(41)63-3)46(60)55-20-6-4-9-36(55)47(56(37)48(61)62)66-43-11-5-7-21-65-43/h12-19,23-28,36,43,47H,4-11,20-22,49H2,1-3H3,(H,50,57)(H,51,59)(H,52,58)(H,61,62)
• InChIKey: QLTDWQZPHMMPPQ-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 220.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.01
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The IUPAC name of 3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid (CID 139558670) is 3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

What is the SMILES notation for 3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The canonical SMILES for 3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccc(N)cc5)n(C)c4)cc3)n(C)c1)N(C(=O)O)C(OC1CCCCO1)C1CCCCN1C2=O.

What is the InChIKey of 3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The InChIKey is QLTDWQZPHMMPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N8O10/c1-53-27-30(23-38(53)44(58)52-33-18-14-31(49)15-19-33)29-12-16-32(17-13-29)51-45(59)39-24-34(28-54(39)2)50-42(57)10-8-22-64-41-26-37-35(25-40(41)63-3)46(60)55-20-6-4-9-36(55)47(56(37)48(61)62)66-43-11-5-7-21-65-43/h12-19,23-28,36,43,47H,4-11,20-22,49H2,1-3H3,(H,50,57)(H,51,59)(H,52,58)(H,61,62).

What are the key properties of 3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 903.01 g/mol, XLogP of 7.29, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 139558670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).