N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide

C33H50N4O5 — CID 118568989

About N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide

N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide (PubChem CID 118568989) has the molecular formula C33H50N4O5 and a molecular weight of 582.79 g/mol. Its IUPAC name is N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide
• PubChem CID: 118568989
• Molecular Formula: C33H50N4O5
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.38
• IUPAC Name: N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide
• SMILES: CCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(CC)CC)n1
• InChI: InChI=1S/C33H50N4O5/c1-6-23(7-2)22-37-28(32-29(41-4)15-12-16-30(32)42-5)20-27(36-37)33(40)35-25(18-17-24-13-10-9-11-14-24)19-31(39)34-21-26(38)8-3/h12,15-16,20,23-25H,6-11,13-14,17-19,21-22H2,1-5H3,(H,34,39)(H,35,40)/t25-/m0/s1
• InChIKey: XWZMDLMSFUEHAC-VWLOTQADSA-N
• XLogP: 5.95
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide (CID 118568989) is N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide is CCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(CC)CC)n1.

What is the InChIKey of N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide?

The InChIKey is XWZMDLMSFUEHAC-VWLOTQADSA-N. The full InChI is InChI=1S/C33H50N4O5/c1-6-23(7-2)22-37-28(32-29(41-4)15-12-16-30(32)42-5)20-27(36-37)33(40)35-25(18-17-24-13-10-9-11-14-24)19-31(39)34-21-26(38)8-3/h12,15-16,20,23-25H,6-11,13-14,17-19,21-22H2,1-5H3,(H,34,39)(H,35,40)/t25-/m0/s1.

What are the key properties of N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide?

N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide has a molecular weight of 582.79 g/mol, XLogP of 5.95, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).