3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid

C32H36FN5O3 — CID 69081379

About 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid

3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid (PubChem CID 69081379) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid
• PubChem CID: 69081379
• Molecular Formula: C32H36FN5O3
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.28
• IUPAC Name: 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid
• SMILES: CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3nc4ccccc4[nH]3)CC2)cc1)C(=O)O
• InChI: InChI=1S/C32H36FN5O3/c1-3-23-18-24(33)16-20(2)29(23)30(39)35-28(31(40)41)17-21-8-10-25(11-9-21)38-14-12-22(13-15-38)19-34-32-36-26-6-4-5-7-27(26)37-32/h4-11,16,18,22,28H,3,12-15,17,19H2,1-2H3,(H,35,39)(H,40,41)(H2,34,36,37)
• InChIKey: AQDJTNVRDDWIOJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 110.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid?

The IUPAC name of 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid (CID 69081379) is 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid?

The canonical SMILES for 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3nc4ccccc4[nH]3)CC2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid?

The InChIKey is AQDJTNVRDDWIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-3-23-18-24(33)16-20(2)29(23)30(39)35-28(31(40)41)17-21-8-10-25(11-9-21)38-14-12-22(13-15-38)19-34-32-36-26-6-4-5-7-27(26)37-32/h4-11,16,18,22,28H,3,12-15,17,19H2,1-2H3,(H,35,39)(H,40,41)(H2,34,36,37).

What are the key properties of 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid?

3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid has a molecular weight of 557.67 g/mol, XLogP of 5.33, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 69081379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).