3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid

C27H28N4O4S — CID 54424968

About 3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid

3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 54424968) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is 3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid
• PubChem CID: 54424968
• Molecular Formula: C27H28N4O4S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.18
• IUPAC Name: 3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC=CCC2c2nc(CCC(=O)O)cs2)cc1
• InChI: InChI=1S/C27H28N4O4S/c1-18-6-2-3-7-22(18)30-27(35)29-20-11-9-19(10-12-20)16-24(32)31-15-5-4-8-23(31)26-28-21(17-36-26)13-14-25(33)34/h2-7,9-12,17,23H,8,13-16H2,1H3,(H,33,34)(H2,29,30,35)
• InChIKey: WDLGNBRDGUOACY-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid?

The IUPAC name of 3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid (CID 54424968) is 3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid.

What is the SMILES notation for 3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid?

The canonical SMILES for 3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC=CCC2c2nc(CCC(=O)O)cs2)cc1.

What is the InChIKey of 3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid?

The InChIKey is WDLGNBRDGUOACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-18-6-2-3-7-22(18)30-27(35)29-20-11-9-19(10-12-20)16-24(32)31-15-5-4-8-23(31)26-28-21(17-36-26)13-14-25(33)34/h2-7,9-12,17,23H,8,13-16H2,1H3,(H,33,34)(H2,29,30,35).

What are the key properties of 3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid?

3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 504.61 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 54424968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).