3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

C31H34N4O5 — CID 23995613

About 3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23995613) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• PubChem CID: 23995613
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: 3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• SMILES: Cc1ccc(NC(=O)N2CCCN(C(=O)c3cccc(C)c3)C2C(=O)NC(CC(=O)O)c2cccc(C)c2)cc1
• InChI: InChI=1S/C31H34N4O5/c1-20-11-13-25(14-12-20)32-31(40)35-16-6-15-34(30(39)24-10-5-8-22(3)18-24)29(35)28(38)33-26(19-27(36)37)23-9-4-7-21(2)17-23/h4-5,7-14,17-18,26,29H,6,15-16,19H2,1-3H3,(H,32,40)(H,33,38)(H,36,37)
• InChIKey: UDNWYVUIXCHJMX-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The IUPAC name of 3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23995613) is 3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The canonical SMILES for 3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is Cc1ccc(NC(=O)N2CCCN(C(=O)c3cccc(C)c3)C2C(=O)NC(CC(=O)O)c2cccc(C)c2)cc1.

What is the InChIKey of 3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The InChIKey is UDNWYVUIXCHJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-20-11-13-25(14-12-20)32-31(40)35-16-6-15-34(30(39)24-10-5-8-22(3)18-24)29(35)28(38)33-26(19-27(36)37)23-9-4-7-21(2)17-23/h4-5,7-14,17-18,26,29H,6,15-16,19H2,1-3H3,(H,32,40)(H,33,38)(H,36,37).

What are the key properties of 3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 542.64 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23995613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).