1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid

C32H43N5O5 — CID 137125571

About 1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid

1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 137125571) has the molecular formula C32H43N5O5 and a molecular weight of 577.73 g/mol. Its IUPAC name is 1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 137125571
• Molecular Formula: C32H43N5O5
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.33
• IUPAC Name: 1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(OCCC(C)C)cc2O)n1-c1ccc(CN2CCC(C(=O)O)CC2)cc1
• InChI: InChI=1S/C32H43N5O5/c1-6-33-31(39)30-35-34-29(26-17-25(21(4)5)28(18-27(26)38)42-16-13-20(2)3)37(30)24-9-7-22(8-10-24)19-36-14-11-23(12-15-36)32(40)41/h7-10,17-18,20-21,23,38H,6,11-16,19H2,1-5H3,(H,33,39)(H,40,41)
• InChIKey: XCVLZEIHBLYHQY-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 129.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 137125571) is 1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid is CCNC(=O)c1nnc(-c2cc(C(C)C)c(OCCC(C)C)cc2O)n1-c1ccc(CN2CCC(C(=O)O)CC2)cc1.

What is the InChIKey of 1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid?

The InChIKey is XCVLZEIHBLYHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O5/c1-6-33-31(39)30-35-34-29(26-17-25(21(4)5)28(18-27(26)38)42-16-13-20(2)3)37(30)24-9-7-22(8-10-24)19-36-14-11-23(12-15-36)32(40)41/h7-10,17-18,20-21,23,38H,6,11-16,19H2,1-5H3,(H,33,39)(H,40,41).

What are the key properties of 1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid?

1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 577.73 g/mol, XLogP of 5.23, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 137125571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).