2-[4-[[6-[(1-formylsulfanyl-4-methyl-1-pyridin-4-ylpentan-2-yl)carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C38H40N4O4S — CID 91508375

About 2-[4-[[6-[(1-formylsulfanyl-4-methyl-1-pyridin-4-ylpentan-2-yl)carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[(1-formylsulfanyl-4-methyl-1-pyridin-4-ylpentan-2-yl)carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 91508375) has the molecular formula C38H40N4O4S and a molecular weight of 648.83 g/mol. Its IUPAC name is 2-[4-[[6-[(1-formylsulfanyl-4-methyl-1-pyridin-4-ylpentan-2-yl)carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-[(1-formylsulfanyl-4-methyl-1-pyridin-4-ylpentan-2-yl)carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 91508375
• Molecular Formula: C38H40N4O4S
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.28
• IUPAC Name: 2-[4-[[6-[(1-formylsulfanyl-4-methyl-1-pyridin-4-ylpentan-2-yl)carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1nc2c(C)cc(C(=O)NC(CC(C)C)C(SC=O)c3ccncc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C38H40N4O4S/c1-5-8-34-41-35-25(4)20-29(37(44)40-32(19-24(2)3)36(47-23-43)28-15-17-39-18-16-28)21-33(35)42(34)22-26-11-13-27(14-12-26)30-9-6-7-10-31(30)38(45)46/h6-7,9-18,20-21,23-24,32,36H,5,8,19,22H2,1-4H3,(H,40,44)(H,45,46)
• InChIKey: VOMLQIABYXRMPG-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 114.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[(1-formylsulfanyl-4-methyl-1-pyridin-4-ylpentan-2-yl)carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[6-[(1-formylsulfanyl-4-methyl-1-pyridin-4-ylpentan-2-yl)carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 91508375) is 2-[4-[[6-[(1-formylsulfanyl-4-methyl-1-pyridin-4-ylpentan-2-yl)carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[6-[(1-formylsulfanyl-4-methyl-1-pyridin-4-ylpentan-2-yl)carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[6-[(1-formylsulfanyl-4-methyl-1-pyridin-4-ylpentan-2-yl)carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)NC(CC(C)C)C(SC=O)c3ccncc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[6-[(1-formylsulfanyl-4-methyl-1-pyridin-4-ylpentan-2-yl)carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is VOMLQIABYXRMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O4S/c1-5-8-34-41-35-25(4)20-29(37(44)40-32(19-24(2)3)36(47-23-43)28-15-17-39-18-16-28)21-33(35)42(34)22-26-11-13-27(14-12-26)30-9-6-7-10-31(30)38(45)46/h6-7,9-18,20-21,23-24,32,36H,5,8,19,22H2,1-4H3,(H,40,44)(H,45,46).

What are the key properties of 2-[4-[[6-[(1-formylsulfanyl-4-methyl-1-pyridin-4-ylpentan-2-yl)carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[6-[(1-formylsulfanyl-4-methyl-1-pyridin-4-ylpentan-2-yl)carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 648.83 g/mol, XLogP of 7.91, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[(1-formylsulfanyl-4-methyl-1-pyridin-4-ylpentan-2-yl)carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 91508375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).