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

C47H52N8O10 — CID 135351251

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

(6aS)-2-methoxy-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 135351251) has the molecular formula C47H52N8O10 and a molecular weight of 888.98 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-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: (6aS)-2-methoxy-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• PubChem CID: 135351251
• Molecular Formula: C47H52N8O10
• Molecular Weight: 888.98 g/mol
• Exact Mass: 888.38
• IUPAC Name: (6aS)-2-methoxy-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-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)Nc1cn(C)c(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccccc5)n(C)c4)cc3)n1)N(C(=O)O)C(OC1CCCCO1)[C@@H]1CCCCN1C2=O
• InChI: InChI=1S/C47H52N8O10/c1-52-27-30(24-36(52)43(57)48-31-12-5-4-6-13-31)29-17-19-32(20-18-29)49-44(58)42-51-39(28-53(42)2)50-40(56)15-11-23-63-38-26-35-33(25-37(38)62-3)45(59)54-21-9-7-14-34(54)46(55(35)47(60)61)65-41-16-8-10-22-64-41/h4-6,12-13,17-20,24-28,34,41,46H,7-11,14-16,21-23H2,1-3H3,(H,48,57)(H,49,58)(H,50,56)(H,60,61)/t34-,41?,46?/m0/s1
• InChIKey: OVOMBMLOZXRCJB-VVXXORJTSA-N
• XLogP: 7.10
• TPSA: 207.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.98
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	4
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 (6aS)-2-methoxy-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-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 (6aS)-2-methoxy-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid (CID 135351251) is (6aS)-2-methoxy-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-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 (6aS)-2-methoxy-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-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 (6aS)-2-methoxy-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-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)Nc1cn(C)c(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccccc5)n(C)c4)cc3)n1)N(C(=O)O)C(OC1CCCCO1)[C@@H]1CCCCN1C2=O.

What is the InChIKey of (6aS)-2-methoxy-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-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 OVOMBMLOZXRCJB-VVXXORJTSA-N. The full InChI is InChI=1S/C47H52N8O10/c1-52-27-30(24-36(52)43(57)48-31-12-5-4-6-13-31)29-17-19-32(20-18-29)49-44(58)42-51-39(28-53(42)2)50-40(56)15-11-23-63-38-26-35-33(25-37(38)62-3)45(59)54-21-9-7-14-34(54)46(55(35)47(60)61)65-41-16-8-10-22-64-41/h4-6,12-13,17-20,24-28,34,41,46H,7-11,14-16,21-23H2,1-3H3,(H,48,57)(H,49,58)(H,50,56)(H,60,61)/t34-,41?,46?/m0/s1.

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

(6aS)-2-methoxy-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-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 888.98 g/mol, XLogP of 7.10, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methoxy-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-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 135351251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).