3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid

C35H41N3O3S — CID 22496434

About 3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 22496434) has the molecular formula C35H41N3O3S and a molecular weight of 583.80 g/mol. Its IUPAC name is 3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid
• PubChem CID: 22496434
• Molecular Formula: C35H41N3O3S
• Molecular Weight: 583.80 g/mol
• Exact Mass: 583.29
• IUPAC Name: 3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid
• SMILES: CCCCCc1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C(C)C)c(C)c3)n2)cc1
• InChI: InChI=1S/C35H41N3O3S/c1-5-6-7-8-26-9-13-28(14-10-26)32-23-42-35(37-32)38(30-17-18-31(24(2)3)25(4)21-30)22-27-11-15-29(16-12-27)34(41)36-20-19-33(39)40/h9-18,21,23-24H,5-8,19-20,22H2,1-4H3,(H,36,41)(H,39,40)
• InChIKey: KEZCIYPPTQGODX-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.80
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid (CID 22496434) is 3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid is CCCCCc1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C(C)C)c(C)c3)n2)cc1.

What is the InChIKey of 3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid?

The InChIKey is KEZCIYPPTQGODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O3S/c1-5-6-7-8-26-9-13-28(14-10-26)32-23-42-35(37-32)38(30-17-18-31(24(2)3)25(4)21-30)22-27-11-15-29(16-12-27)34(41)36-20-19-33(39)40/h9-18,21,23-24H,5-8,19-20,22H2,1-4H3,(H,36,41)(H,39,40).

What are the key properties of 3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid?

3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 583.80 g/mol, XLogP of 8.52, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).