(6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

C31H30N4O4 — CID 14403593

About (6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

(6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14403593) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is (6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
• PubChem CID: 14403593
• Molecular Formula: C31H30N4O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.23
• IUPAC Name: (6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
• SMILES: CC(=O)Nc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C
• InChI: InChI=1S/C31H30N4O4/c1-20-15-22(13-14-25(20)33-21(2)36)17-34-19-32-26-18-35(28(31(38)39)16-27(26)34)30(37)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-15,19,28-29H,16-18H2,1-2H3,(H,33,36)(H,38,39)/t28-/m0/s1
• InChIKey: SHYNAFMKOCVPFC-NDEPHWFRSA-N
• XLogP: 4.37
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?

The IUPAC name of (6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14403593) is (6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

What is the SMILES notation for (6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?

The canonical SMILES for (6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is CC(=O)Nc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C.

What is the InChIKey of (6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?

The InChIKey is SHYNAFMKOCVPFC-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-20-15-22(13-14-25(20)33-21(2)36)17-34-19-32-26-18-35(28(31(38)39)16-27(26)34)30(37)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-15,19,28-29H,16-18H2,1-2H3,(H,33,36)(H,38,39)/t28-/m0/s1.

What are the key properties of (6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?

(6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 522.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14403593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).