3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

C26H28F2N4O5 — CID 23741292

About 3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23741292) has the molecular formula C26H28F2N4O5 and a molecular weight of 514.53 g/mol. Its IUPAC name is 3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• PubChem CID: 23741292
• Molecular Formula: C26H28F2N4O5
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.20
• IUPAC Name: 3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• SMILES: C=CCNC(=O)N1CCCN(C(=O)c2cc(F)cc(F)c2)C1C(=O)NC(CC(=O)O)c1cccc(C)c1
• InChI: InChI=1S/C26H28F2N4O5/c1-3-8-29-26(37)32-10-5-9-31(25(36)18-12-19(27)14-20(28)13-18)24(32)23(35)30-21(15-22(33)34)17-7-4-6-16(2)11-17/h3-4,6-7,11-14,21,24H,1,5,8-10,15H2,2H3,(H,29,37)(H,30,35)(H,33,34)
• InChIKey: MKDOPGNPHOTOGU-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The IUPAC name of 3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23741292) is 3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The canonical SMILES for 3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is C=CCNC(=O)N1CCCN(C(=O)c2cc(F)cc(F)c2)C1C(=O)NC(CC(=O)O)c1cccc(C)c1.

What is the InChIKey of 3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The InChIKey is MKDOPGNPHOTOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O5/c1-3-8-29-26(37)32-10-5-9-31(25(36)18-12-19(27)14-20(28)13-18)24(32)23(35)30-21(15-22(33)34)17-7-4-6-16(2)11-17/h3-4,6-7,11-14,21,24H,1,5,8-10,15H2,2H3,(H,29,37)(H,30,35)(H,33,34).

What are the key properties of 3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 514.53 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23741292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).