N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide

C31H48N4O5 — CID 118568652

About N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide

N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 118568652) has the molecular formula C31H48N4O5 and a molecular weight of 556.75 g/mol. Its IUPAC name is N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
• PubChem CID: 118568652
• Molecular Formula: C31H48N4O5
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.36
• IUPAC Name: N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
• SMILES: CC[C@@H](O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
• InChI: InChI=1S/C31H48N4O5/c1-6-24(36)19-32-29(37)17-23(16-15-22-11-8-7-9-12-22)33-31(38)25-18-26(35(34-25)20-21(2)3)30-27(39-4)13-10-14-28(30)40-5/h10,13-14,18,21-24,36H,6-9,11-12,15-17,19-20H2,1-5H3,(H,32,37)(H,33,38)/t23-,24+/m0/s1
• InChIKey: PEYDBQHSYMRJSL-BJKOFHAPSA-N
• XLogP: 4.96
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide (CID 118568652) is N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide is CC[C@@H](O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1.

What is the InChIKey of N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

The InChIKey is PEYDBQHSYMRJSL-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H48N4O5/c1-6-24(36)19-32-29(37)17-23(16-15-22-11-8-7-9-12-22)33-31(38)25-18-26(35(34-25)20-21(2)3)30-27(39-4)13-10-14-28(30)40-5/h10,13-14,18,21-24,36H,6-9,11-12,15-17,19-20H2,1-5H3,(H,32,37)(H,33,38)/t23-,24+/m0/s1.

What are the key properties of N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?

N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 556.75 g/mol, XLogP of 4.96, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).