3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

C28H28Cl2N4O6 — CID 23791326

About 3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23791326) has the molecular formula C28H28Cl2N4O6 and a molecular weight of 587.46 g/mol. Its IUPAC name is 3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• PubChem CID: 23791326
• Molecular Formula: C28H28Cl2N4O6
• Molecular Weight: 587.46 g/mol
• Exact Mass: 586.14
• IUPAC Name: 3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• SMILES: Cc1cccc(C(CC(=O)O)NC(=O)C2N(C(=O)c3ccc(Cl)c(Cl)c3)CCCN2C(=O)c2c(C)noc2C)c1
• InChI: InChI=1S/C28H28Cl2N4O6/c1-15-6-4-7-18(12-15)22(14-23(35)36)31-25(37)26-33(27(38)19-8-9-20(29)21(30)13-19)10-5-11-34(26)28(39)24-16(2)32-40-17(24)3/h4,6-9,12-13,22,26H,5,10-11,14H2,1-3H3,(H,31,37)(H,35,36)
• InChIKey: NEGCPUJWNHYSKV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 133.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.46
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The IUPAC name of 3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23791326) is 3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The canonical SMILES for 3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C(CC(=O)O)NC(=O)C2N(C(=O)c3ccc(Cl)c(Cl)c3)CCCN2C(=O)c2c(C)noc2C)c1.

What is the InChIKey of 3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The InChIKey is NEGCPUJWNHYSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O6/c1-15-6-4-7-18(12-15)22(14-23(35)36)31-25(37)26-33(27(38)19-8-9-20(29)21(30)13-19)10-5-11-34(26)28(39)24-16(2)32-40-17(24)3/h4,6-9,12-13,22,26H,5,10-11,14H2,1-3H3,(H,31,37)(H,35,36).

What are the key properties of 3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 587.46 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23791326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).