4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C23H24N6O6S — CID 126147411

About 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 126147411) has the molecular formula C23H24N6O6S and a molecular weight of 512.55 g/mol. Its IUPAC name is 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 126147411
• Molecular Formula: C23H24N6O6S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.15
• IUPAC Name: 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
• SMILES: CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C
• InChI: InChI=1S/C23H24N6O6S/c1-13(2)19(25-21(31)15-5-4-6-17(11-15)29(34)35)20-26-27-23(28(20)3)36-12-18(30)24-16-9-7-14(8-10-16)22(32)33/h4-11,13,19H,12H2,1-3H3,(H,24,30)(H,25,31)(H,32,33)/t19-/m1/s1
• InChIKey: HNHWUFQWUUXHEI-LJQANCHMSA-N
• XLogP: 3.28
• TPSA: 169.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 126147411) is 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C.

What is the InChIKey of 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

The InChIKey is HNHWUFQWUUXHEI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24N6O6S/c1-13(2)19(25-21(31)15-5-4-6-17(11-15)29(34)35)20-26-27-23(28(20)3)36-12-18(30)24-16-9-7-14(8-10-16)22(32)33/h4-11,13,19H,12H2,1-3H3,(H,24,30)(H,25,31)(H,32,33)/t19-/m1/s1.

What are the key properties of 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 512.55 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 126147411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).