2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

C30H30N4O5 — CID 44625483

About 2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 44625483) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
• PubChem CID: 44625483
• Molecular Formula: C30H30N4O5
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.22
• IUPAC Name: 2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
• SMILES: CCCn1nc(C(=O)NC(CC(=O)O)Cc2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C30H30N4O5/c1-2-16-34-26(18-21-12-14-22(15-13-21)24-10-6-7-11-25(24)30(38)39)32-28(33-34)29(37)31-23(19-27(35)36)17-20-8-4-3-5-9-20/h3-15,23H,2,16-19H2,1H3,(H,31,37)(H,35,36)(H,38,39)
• InChIKey: XPCMHDVGCQWVAC-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 134.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 44625483) is 2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is CCCn1nc(C(=O)NC(CC(=O)O)Cc2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

The InChIKey is XPCMHDVGCQWVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-2-16-34-26(18-21-12-14-22(15-13-21)24-10-6-7-11-25(24)30(38)39)32-28(33-34)29(37)31-23(19-27(35)36)17-20-8-4-3-5-9-20/h3-15,23H,2,16-19H2,1H3,(H,31,37)(H,35,36)(H,38,39).

What are the key properties of 2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 526.59 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 44625483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).