2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C₃₄H₃₃N₃O₄ — CID 127036297

About 2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 127036297) has the molecular formula C₃₄H₃₃N₃O₄ and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 127036297
• Molecular Formula: C₃₄H₃₃N₃O₄
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.25
• IUPAC Name: 2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1nc2c(C)cc(C(=O)N[C@H](CO)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C34H33N3O4/c1-3-9-31-36-32-22(2)18-26(33(39)35-29(21-38)25-10-5-4-6-11-25)19-30(32)37(31)20-23-14-16-24(17-15-23)27-12-7-8-13-28(27)34(40)41/h4-8,10-19,29,38H,3,9,20-21H2,1-2H3,(H,35,39)(H,40,41)/t29-/m1/s1
• InChIKey: GOEQGNQJUPULCM-GDLZYMKVSA-N
• XLogP: 6.17
• TPSA: 104.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 127036297) is 2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)N[C@H](CO)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is GOEQGNQJUPULCM-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-3-9-31-36-32-22(2)18-26(33(39)35-29(21-38)25-10-5-4-6-11-25)19-30(32)37(31)20-23-14-16-24(17-15-23)27-12-7-8-13-28(27)34(40)41/h4-8,10-19,29,38H,3,9,20-21H2,1-2H3,(H,35,39)(H,40,41)/t29-/m1/s1.

What are the key properties of 2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 547.66 g/mol, XLogP of 6.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 127036297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 127036297 — identifiers, structure, computed properties (public domain)

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