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

C26H30FN5O5 — CID 23964526

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

3-[[1-[(3-fluorophenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23964526) has the molecular formula C26H30FN5O5 and a molecular weight of 511.55 g/mol. Its IUPAC name is 3-[[1-[(3-fluorophenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[(3-fluorophenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• PubChem CID: 23964526
• Molecular Formula: C26H30FN5O5
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: 3-[[1-[(3-fluorophenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• SMILES: C=CCNC(=O)N1CCCN(C(=O)Nc2cccc(F)c2)C1C(=O)NC(CC(=O)O)c1cccc(C)c1
• InChI: InChI=1S/C26H30FN5O5/c1-3-11-28-25(36)31-12-6-13-32(26(37)29-20-10-5-9-19(27)15-20)24(31)23(35)30-21(16-22(33)34)18-8-4-7-17(2)14-18/h3-5,7-10,14-15,21,24H,1,6,11-13,16H2,2H3,(H,28,36)(H,29,37)(H,30,35)(H,33,34)
• InChIKey: AECKQYQUKGRNFU-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 131.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
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-fluorophenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The IUPAC name of 3-[[1-[(3-fluorophenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23964526) is 3-[[1-[(3-fluorophenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

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

The canonical SMILES for 3-[[1-[(3-fluorophenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is C=CCNC(=O)N1CCCN(C(=O)Nc2cccc(F)c2)C1C(=O)NC(CC(=O)O)c1cccc(C)c1.

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

The InChIKey is AECKQYQUKGRNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5/c1-3-11-28-25(36)31-12-6-13-32(26(37)29-20-10-5-9-19(27)15-20)24(31)23(35)30-21(16-22(33)34)18-8-4-7-17(2)14-18/h3-5,7-10,14-15,21,24H,1,6,11-13,16H2,2H3,(H,28,36)(H,29,37)(H,30,35)(H,33,34).

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

3-[[1-[(3-fluorophenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 511.55 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3-fluorophenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23964526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).