2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid

C28H34N6O7 — CID 146348923

About 2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid

2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid (PubChem CID 146348923) has the molecular formula C28H34N6O7 and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid
• PubChem CID: 146348923
• Molecular Formula: C28H34N6O7
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.25
• IUPAC Name: 2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid
• SMILES: CN(C)C(=O)/C=C/CCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccn(Cc2nc3ccccc3n2C(=O)O)c1=O
• InChI: InChI=1S/C28H34N6O7/c1-28(2,3)41-26(38)31-19(12-7-9-15-23(35)32(4)5)24(36)30-20-13-10-16-33(25(20)37)17-22-29-18-11-6-8-14-21(18)34(22)27(39)40/h6,8-11,13-16,19H,7,12,17H2,1-5H3,(H,30,36)(H,31,38)(H,39,40)/b15-9+
• InChIKey: CSRADHJVIRHTGX-OQLLNIDSSA-N
• XLogP: 3.03
• TPSA: 164.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid?

The IUPAC name of 2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid (CID 146348923) is 2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid.

What is the SMILES notation for 2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid?

The canonical SMILES for 2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid is CN(C)C(=O)/C=C/CCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccn(Cc2nc3ccccc3n2C(=O)O)c1=O.

What is the InChIKey of 2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid?

The InChIKey is CSRADHJVIRHTGX-OQLLNIDSSA-N. The full InChI is InChI=1S/C28H34N6O7/c1-28(2,3)41-26(38)31-19(12-7-9-15-23(35)32(4)5)24(36)30-20-13-10-16-33(25(20)37)17-22-29-18-11-6-8-14-21(18)34(22)27(39)40/h6,8-11,13-16,19H,7,12,17H2,1-5H3,(H,30,36)(H,31,38)(H,39,40)/b15-9+.

What are the key properties of 2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid?

2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid has a molecular weight of 566.62 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(E)-7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylic acid is sourced from PubChem (CID 146348923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).