4-[[4-[3-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carboxylic acid

C30H38N6O6 — CID 137003859

About 4-[[4-[3-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carboxylic acid

4-[[4-[3-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carboxylic acid (PubChem CID 137003859) has the molecular formula C30H38N6O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is 4-[[4-[3-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[3-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carboxylic acid
• PubChem CID: 137003859
• Molecular Formula: C30H38N6O6
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.29
• IUPAC Name: 4-[[4-[3-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carboxylic acid
• SMILES: CCCCN(C)C(=O)c1cc(-c2nnc(C(=O)NCC)n2-c2ccc(CC3CCN(C(=O)O)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C30H38N6O6/c1-4-6-13-34(3)29(40)23-17-22(24(37)18-25(23)38)26-32-33-27(28(39)31-5-2)36(26)21-9-7-19(8-10-21)16-20-11-14-35(15-12-20)30(41)42/h7-10,17-18,20,37-38H,4-6,11-16H2,1-3H3,(H,31,39)(H,41,42)
• InChIKey: DEXFYXXURNFQFB-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 161.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[4-[3-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carboxylic acid (CID 137003859) is 4-[[4-[3-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[3-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[4-[3-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carboxylic acid is CCCCN(C)C(=O)c1cc(-c2nnc(C(=O)NCC)n2-c2ccc(CC3CCN(C(=O)O)CC3)cc2)c(O)cc1O.

What is the InChIKey of 4-[[4-[3-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carboxylic acid?

The InChIKey is DEXFYXXURNFQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O6/c1-4-6-13-34(3)29(40)23-17-22(24(37)18-25(23)38)26-32-33-27(28(39)31-5-2)36(26)21-9-7-19(8-10-21)16-20-11-14-35(15-12-20)30(41)42/h7-10,17-18,20,37-38H,4-6,11-16H2,1-3H3,(H,31,39)(H,41,42).

What are the key properties of 4-[[4-[3-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carboxylic acid?

4-[[4-[3-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carboxylic acid has a molecular weight of 578.67 g/mol, XLogP of 3.90, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137003859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).