4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid

C32H46N6O5 — CID 136501692

About 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid

4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 136501692) has the molecular formula C32H46N6O5 and a molecular weight of 594.76 g/mol. Its IUPAC name is 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid
• PubChem CID: 136501692
• Molecular Formula: C32H46N6O5
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.35
• IUPAC Name: 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(CCCCN(CC(C)(C)C)C(=O)O)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C32H46N6O5/c1-22(2)25-18-26(28(40)19-27(25)39)29-33-34-30(41)38(29)24-10-8-23(9-11-24)20-36-16-14-35(15-17-36)12-6-7-13-37(31(42)43)21-32(3,4)5/h8-11,18-19,22,39-40H,6-7,12-17,20-21H2,1-5H3,(H,34,41)(H,42,43)
• InChIKey: XIZIZVKDROLSDL-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 138.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid?

The IUPAC name of 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid (CID 136501692) is 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid.

What is the SMILES notation for 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid?

The canonical SMILES for 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(CCCCN(CC(C)(C)C)C(=O)O)CC3)cc2)c(O)cc1O.

What is the InChIKey of 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid?

The InChIKey is XIZIZVKDROLSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O5/c1-22(2)25-18-26(28(40)19-27(25)39)29-33-34-30(41)38(29)24-10-8-23(9-11-24)20-36-16-14-35(15-17-36)12-6-7-13-37(31(42)43)21-32(3,4)5/h8-11,18-19,22,39-40H,6-7,12-17,20-21H2,1-5H3,(H,34,41)(H,42,43).

What are the key properties of 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid?

4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 594.76 g/mol, XLogP of 4.69, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 136501692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).