(6aS)-3-[3-[5-[carboxy(methyl)amino]-2-methoxy-4-(propylcarbamoyl)phenoxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

C31H38N4O11 — CID 156524838

About (6aS)-3-[3-[5-[carboxy(methyl)amino]-2-methoxy-4-(propylcarbamoyl)phenoxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

(6aS)-3-[3-[5-[carboxy(methyl)amino]-2-methoxy-4-(propylcarbamoyl)phenoxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 156524838) has the molecular formula C31H38N4O11 and a molecular weight of 642.66 g/mol. Its IUPAC name is (6aS)-3-[3-[5-[carboxy(methyl)amino]-2-methoxy-4-(propylcarbamoyl)phenoxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

• Compound Name: (6aS)-3-[3-[5-[carboxy(methyl)amino]-2-methoxy-4-(propylcarbamoyl)phenoxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• PubChem CID: 156524838
• Molecular Formula: C31H38N4O11
• Molecular Weight: 642.66 g/mol
• Exact Mass: 642.25
• IUPAC Name: (6aS)-3-[3-[5-[carboxy(methyl)amino]-2-methoxy-4-(propylcarbamoyl)phenoxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• SMILES: C=C1C[C@H]2C(O)N(C(=O)O)c3cc(OCCCOc4cc(N(C)C(=O)O)c(C(=O)NCCC)cc4OC)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C31H38N4O11/c1-6-8-32-27(36)18-12-23(43-4)25(14-20(18)33(3)30(39)40)45-9-7-10-46-26-15-21-19(13-24(26)44-5)28(37)34-16-17(2)11-22(34)29(38)35(21)31(41)42/h12-15,22,29,38H,2,6-11,16H2,1,3-5H3,(H,32,36)(H,39,40)(H,41,42)/t22-,29?/m0/s1
• InChIKey: IKIUQIOHPQVJDM-RBQQCVMASA-N
• XLogP: 3.39
• TPSA: 187.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.66
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[5-[carboxy(methyl)amino]-2-methoxy-4-(propylcarbamoyl)phenoxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The IUPAC name of (6aS)-3-[3-[5-[carboxy(methyl)amino]-2-methoxy-4-(propylcarbamoyl)phenoxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (CID 156524838) is (6aS)-3-[3-[5-[carboxy(methyl)amino]-2-methoxy-4-(propylcarbamoyl)phenoxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

What is the SMILES notation for (6aS)-3-[3-[5-[carboxy(methyl)amino]-2-methoxy-4-(propylcarbamoyl)phenoxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The canonical SMILES for (6aS)-3-[3-[5-[carboxy(methyl)amino]-2-methoxy-4-(propylcarbamoyl)phenoxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is C=C1C[C@H]2C(O)N(C(=O)O)c3cc(OCCCOc4cc(N(C)C(=O)O)c(C(=O)NCCC)cc4OC)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (6aS)-3-[3-[5-[carboxy(methyl)amino]-2-methoxy-4-(propylcarbamoyl)phenoxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The InChIKey is IKIUQIOHPQVJDM-RBQQCVMASA-N. The full InChI is InChI=1S/C31H38N4O11/c1-6-8-32-27(36)18-12-23(43-4)25(14-20(18)33(3)30(39)40)45-9-7-10-46-26-15-21-19(13-24(26)44-5)28(37)34-16-17(2)11-22(34)29(38)35(21)31(41)42/h12-15,22,29,38H,2,6-11,16H2,1,3-5H3,(H,32,36)(H,39,40)(H,41,42)/t22-,29?/m0/s1.

What are the key properties of (6aS)-3-[3-[5-[carboxy(methyl)amino]-2-methoxy-4-(propylcarbamoyl)phenoxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

(6aS)-3-[3-[5-[carboxy(methyl)amino]-2-methoxy-4-(propylcarbamoyl)phenoxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 642.66 g/mol, XLogP of 3.39, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[5-[carboxy(methyl)amino]-2-methoxy-4-(propylcarbamoyl)phenoxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 156524838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).