2-[[4-methyl-6-[[(2R)-4-methyl-1-(2-piperidin-1-ylacetyl)sulfanylpentan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid

C39H48N4O4S — CID 87555362

About 2-[[4-methyl-6-[[(2R)-4-methyl-1-(2-piperidin-1-ylacetyl)sulfanylpentan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid

2-[[4-methyl-6-[[(2R)-4-methyl-1-(2-piperidin-1-ylacetyl)sulfanylpentan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid (PubChem CID 87555362) has the molecular formula C39H48N4O4S and a molecular weight of 668.90 g/mol. Its IUPAC name is 2-[[4-methyl-6-[[(2R)-4-methyl-1-(2-piperidin-1-ylacetyl)sulfanylpentan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[4-methyl-6-[[(2R)-4-methyl-1-(2-piperidin-1-ylacetyl)sulfanylpentan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid
• PubChem CID: 87555362
• Molecular Formula: C39H48N4O4S
• Molecular Weight: 668.90 g/mol
• Exact Mass: 668.34
• IUPAC Name: 2-[[4-methyl-6-[[(2R)-4-methyl-1-(2-piperidin-1-ylacetyl)sulfanylpentan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid
• SMILES: CCCc1nc2c(C)cc(C(=O)N[C@@H](CSC(=O)CN3CCCCC3)CC(C)C)cc2n1Cc1cccc(-c2ccccc2)c1C(=O)O
• InChI: InChI=1S/C39H48N4O4S/c1-5-13-34-41-37-27(4)21-30(38(45)40-31(20-26(2)3)25-48-35(44)24-42-18-10-7-11-19-42)22-33(37)43(34)23-29-16-12-17-32(36(29)39(46)47)28-14-8-6-9-15-28/h6,8-9,12,14-17,21-22,26,31H,5,7,10-11,13,18-20,23-25H2,1-4H3,(H,40,45)(H,46,47)/t31-/m1/s1
• InChIKey: OFHSWVILXNIPLA-WJOKGBTCSA-N
• XLogP: 7.60
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.90
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-6-[[(2R)-4-methyl-1-(2-piperidin-1-ylacetyl)sulfanylpentan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid?

The IUPAC name of 2-[[4-methyl-6-[[(2R)-4-methyl-1-(2-piperidin-1-ylacetyl)sulfanylpentan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid (CID 87555362) is 2-[[4-methyl-6-[[(2R)-4-methyl-1-(2-piperidin-1-ylacetyl)sulfanylpentan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid.

What is the SMILES notation for 2-[[4-methyl-6-[[(2R)-4-methyl-1-(2-piperidin-1-ylacetyl)sulfanylpentan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid?

The canonical SMILES for 2-[[4-methyl-6-[[(2R)-4-methyl-1-(2-piperidin-1-ylacetyl)sulfanylpentan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid is CCCc1nc2c(C)cc(C(=O)N[C@@H](CSC(=O)CN3CCCCC3)CC(C)C)cc2n1Cc1cccc(-c2ccccc2)c1C(=O)O.

What is the InChIKey of 2-[[4-methyl-6-[[(2R)-4-methyl-1-(2-piperidin-1-ylacetyl)sulfanylpentan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid?

The InChIKey is OFHSWVILXNIPLA-WJOKGBTCSA-N. The full InChI is InChI=1S/C39H48N4O4S/c1-5-13-34-41-37-27(4)21-30(38(45)40-31(20-26(2)3)25-48-35(44)24-42-18-10-7-11-19-42)22-33(37)43(34)23-29-16-12-17-32(36(29)39(46)47)28-14-8-6-9-15-28/h6,8-9,12,14-17,21-22,26,31H,5,7,10-11,13,18-20,23-25H2,1-4H3,(H,40,45)(H,46,47)/t31-/m1/s1.

What are the key properties of 2-[[4-methyl-6-[[(2R)-4-methyl-1-(2-piperidin-1-ylacetyl)sulfanylpentan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid?

2-[[4-methyl-6-[[(2R)-4-methyl-1-(2-piperidin-1-ylacetyl)sulfanylpentan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid has a molecular weight of 668.90 g/mol, XLogP of 7.60, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-6-[[(2R)-4-methyl-1-(2-piperidin-1-ylacetyl)sulfanylpentan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid is sourced from PubChem (CID 87555362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).