heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate

C26H31Cl2N5O5 — CID 67972980

About heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate

heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate (PubChem CID 67972980) has the molecular formula C26H31Cl2N5O5 and a molecular weight of 564.47 g/mol. Its IUPAC name is heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
• PubChem CID: 67972980
• Molecular Formula: C26H31Cl2N5O5
• Molecular Weight: 564.47 g/mol
• Exact Mass: 563.17
• IUPAC Name: heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
• SMILES: CCCCCCCOC(=O)C(O)CN(Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)NC(=O)c1cn(O)nn1
• InChI: InChI=1S/C26H31Cl2N5O5/c1-2-3-4-5-6-13-38-26(36)24(34)17-32(30-25(35)23-16-33(37)31-29-23)15-18-7-9-19(10-8-18)21-14-20(27)11-12-22(21)28/h7-12,14,16,24,34,37H,2-6,13,15,17H2,1H3,(H,30,35)
• InChIKey: KEULXDFTGTZWBN-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 129.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate?

The IUPAC name of heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate (CID 67972980) is heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate.

What is the SMILES notation for heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate?

The canonical SMILES for heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate is CCCCCCCOC(=O)C(O)CN(Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)NC(=O)c1cn(O)nn1.

What is the InChIKey of heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate?

The InChIKey is KEULXDFTGTZWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O5/c1-2-3-4-5-6-13-38-26(36)24(34)17-32(30-25(35)23-16-33(37)31-29-23)15-18-7-9-19(10-8-18)21-14-20(27)11-12-22(21)28/h7-12,14,16,24,34,37H,2-6,13,15,17H2,1H3,(H,30,35).

What are the key properties of heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate?

heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate has a molecular weight of 564.47 g/mol, XLogP of 4.51, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate is sourced from PubChem (CID 67972980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).