2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid

C37H38N4O5 — CID 87550281

About 2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid

2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid (PubChem CID 87550281) has the molecular formula C37H38N4O5 and a molecular weight of 618.73 g/mol. Its IUPAC name is 2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid
• PubChem CID: 87550281
• Molecular Formula: C37H38N4O5
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.28
• IUPAC Name: 2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid
• SMILES: CCCc1nc2c(C)cc(C(=O)N(C(C)Cc3ccc(C)cc3)N(O)C=O)cc2n1Cc1cccc(-c2ccccc2)c1C(=O)O
• InChI: InChI=1S/C37H38N4O5/c1-5-10-33-38-35-25(3)19-30(36(43)41(40(46)23-42)26(4)20-27-17-15-24(2)16-18-27)21-32(35)39(33)22-29-13-9-14-31(34(29)37(44)45)28-11-7-6-8-12-28/h6-9,11-19,21,23,26,46H,5,10,20,22H2,1-4H3,(H,44,45)
• InChIKey: BDVVYAIKHPEUHD-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid?

The IUPAC name of 2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid (CID 87550281) is 2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid.

What is the SMILES notation for 2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid?

The canonical SMILES for 2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid is CCCc1nc2c(C)cc(C(=O)N(C(C)Cc3ccc(C)cc3)N(O)C=O)cc2n1Cc1cccc(-c2ccccc2)c1C(=O)O.

What is the InChIKey of 2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid?

The InChIKey is BDVVYAIKHPEUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O5/c1-5-10-33-38-35-25(3)19-30(36(43)41(40(46)23-42)26(4)20-27-17-15-24(2)16-18-27)21-32(35)39(33)22-29-13-9-14-31(34(29)37(44)45)28-11-7-6-8-12-28/h6-9,11-19,21,23,26,46H,5,10,20,22H2,1-4H3,(H,44,45).

What are the key properties of 2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid?

2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid has a molecular weight of 618.73 g/mol, XLogP of 6.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid is sourced from PubChem (CID 87550281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).