2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylic acid

C31H32N6O8 — CID 146348579

About 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylic acid

2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylic acid (PubChem CID 146348579) has the molecular formula C31H32N6O8 and a molecular weight of 616.63 g/mol. Its IUPAC name is 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylic acid
• PubChem CID: 146348579
• Molecular Formula: C31H32N6O8
• Molecular Weight: 616.63 g/mol
• Exact Mass: 616.23
• IUPAC Name: 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylic acid
• SMILES: COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccccc4)cccc3n2C(=O)O)c1=O
• InChI: InChI=1S/C31H32N6O8/c1-35(2)26(38)17-8-7-13-21(33-30(41)44-3)28(39)32-22-14-10-18-36(29(22)40)19-25-34-27-23(37(25)31(42)43)15-9-16-24(27)45-20-11-5-4-6-12-20/h4-6,8-12,14-18,21H,7,13,19H2,1-3H3,(H,32,39)(H,33,41)(H,42,43)
• InChIKey: VSNMDRUVCPMKBD-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 174.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.63
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylic acid?

The IUPAC name of 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylic acid (CID 146348579) is 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylic acid.

What is the SMILES notation for 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylic acid?

The canonical SMILES for 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylic acid is COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccccc4)cccc3n2C(=O)O)c1=O.

What is the InChIKey of 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylic acid?

The InChIKey is VSNMDRUVCPMKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O8/c1-35(2)26(38)17-8-7-13-21(33-30(41)44-3)28(39)32-22-14-10-18-36(29(22)40)19-25-34-27-23(37(25)31(42)43)15-9-16-24(27)45-20-11-5-4-6-12-20/h4-6,8-12,14-18,21H,7,13,19H2,1-3H3,(H,32,39)(H,33,41)(H,42,43).

What are the key properties of 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylic acid?

2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylic acid has a molecular weight of 616.63 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylic acid is sourced from PubChem (CID 146348579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).