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

C27H30N6O7 — CID 146347692

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

2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(cyclopropylmethyl)benzimidazole-1-carboxylic acid (PubChem CID 146347692) has the molecular formula C27H30N6O7 and a molecular weight of 550.57 g/mol. Its IUPAC name is 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(cyclopropylmethyl)benzimidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(cyclopropylmethyl)benzimidazole-1-carboxylic acid
• PubChem CID: 146347692
• Molecular Formula: C27H30N6O7
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.22
• IUPAC Name: 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(cyclopropylmethyl)benzimidazole-1-carboxylic acid
• SMILES: COC(=O)NC(CCC=CC(N)=O)C(=O)Nc1cccn(Cc2nc3c(CC4CC4)cccc3n2C(=O)O)c1=O
• InChI: InChI=1S/C27H30N6O7/c1-40-26(37)30-18(7-2-3-10-21(28)34)24(35)29-19-8-5-13-32(25(19)36)15-22-31-23-17(14-16-11-12-16)6-4-9-20(23)33(22)27(38)39/h3-6,8-10,13,16,18H,2,7,11-12,14-15H2,1H3,(H2,28,34)(H,29,35)(H,30,37)(H,38,39)
• InChIKey: AIATWSYAPSTWDR-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 187.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
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-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(cyclopropylmethyl)benzimidazole-1-carboxylic acid?

The IUPAC name of 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(cyclopropylmethyl)benzimidazole-1-carboxylic acid (CID 146347692) is 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(cyclopropylmethyl)benzimidazole-1-carboxylic acid.

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

The canonical SMILES for 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(cyclopropylmethyl)benzimidazole-1-carboxylic acid is COC(=O)NC(CCC=CC(N)=O)C(=O)Nc1cccn(Cc2nc3c(CC4CC4)cccc3n2C(=O)O)c1=O.

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

The InChIKey is AIATWSYAPSTWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O7/c1-40-26(37)30-18(7-2-3-10-21(28)34)24(35)29-19-8-5-13-32(25(19)36)15-22-31-23-17(14-16-11-12-16)6-4-9-20(23)33(22)27(38)39/h3-6,8-10,13,16,18H,2,7,11-12,14-15H2,1H3,(H2,28,34)(H,29,35)(H,30,37)(H,38,39).

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

2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(cyclopropylmethyl)benzimidazole-1-carboxylic acid has a molecular weight of 550.57 g/mol, XLogP of 2.21, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(cyclopropylmethyl)benzimidazole-1-carboxylic acid is sourced from PubChem (CID 146347692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).