2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C40H44N4O4S — CID 87550379

About 2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 87550379) has the molecular formula C40H44N4O4S and a molecular weight of 676.88 g/mol. Its IUPAC name is 2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 87550379
• Molecular Formula: C40H44N4O4S
• Molecular Weight: 676.88 g/mol
• Exact Mass: 676.31
• IUPAC Name: 2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1nc2c(C)cc(C(=O)N[C@@H](CSC(=O)CCN(C)C)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C40H44N4O4S/c1-5-11-36-42-38-27(2)22-31(39(46)41-32(23-28-12-7-6-8-13-28)26-49-37(45)20-21-43(3)4)24-35(38)44(36)25-29-16-18-30(19-17-29)33-14-9-10-15-34(33)40(47)48/h6-10,12-19,22,24,32H,5,11,20-21,23,25-26H2,1-4H3,(H,41,46)(H,47,48)/t32-/m1/s1
• InChIKey: UOZKCFXRXKJANF-JGCGQSQUSA-N
• XLogP: 7.26
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.88
LogP ≤ 5	7.26
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-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 87550379) is 2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)N[C@@H](CSC(=O)CCN(C)C)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is UOZKCFXRXKJANF-JGCGQSQUSA-N. The full InChI is InChI=1S/C40H44N4O4S/c1-5-11-36-42-38-27(2)22-31(39(46)41-32(23-28-12-7-6-8-13-28)26-49-37(45)20-21-43(3)4)24-35(38)44(36)25-29-16-18-30(19-17-29)33-14-9-10-15-34(33)40(47)48/h6-10,12-19,22,24,32H,5,11,20-21,23,25-26H2,1-4H3,(H,41,46)(H,47,48)/t32-/m1/s1.

What are the key properties of 2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 676.88 g/mol, XLogP of 7.26, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 87550379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).