5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

C28H31N7O3 — CID 70280373

About 5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (PubChem CID 70280373) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• PubChem CID: 70280373
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: 5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• SMILES: Nc1nc(NCCCC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)n[nH]1
• InChI: InChI=1S/C28H31N7O3/c29-27-33-28(35-34-27)30-17-7-12-23(25(37)31-18-19-13-15-22(36)16-14-19)32-26(38)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,36H,7,12,17-18H2,(H,31,37)(H,32,38)(H4,29,30,33,34,35)
• InChIKey: GRSJXEKPXAEXBK-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 158.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The IUPAC name of 5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (CID 70280373) is 5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.

What is the SMILES notation for 5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The canonical SMILES for 5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is Nc1nc(NCCCC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)n[nH]1.

What is the InChIKey of 5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The InChIKey is GRSJXEKPXAEXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c29-27-33-28(35-34-27)30-17-7-12-23(25(37)31-18-19-13-15-22(36)16-14-19)32-26(38)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,36H,7,12,17-18H2,(H,31,37)(H,32,38)(H4,29,30,33,34,35).

What are the key properties of 5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide has a molecular weight of 513.60 g/mol, XLogP of 2.92, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 70280373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).