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

C29H44N4O4 — CID 118569027

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

N-[(3S)-1-amino-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide (PubChem CID 118569027) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is N-[(3S)-1-amino-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-amino-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide
• PubChem CID: 118569027
• Molecular Formula: C29H44N4O4
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.34
• IUPAC Name: N-[(3S)-1-amino-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide
• SMILES: CCC(CC)Cn1nc(C(=O)N[C@@H](CCC2CCCCC2)CC(N)=O)cc1-c1c(OC)cccc1OC
• InChI: InChI=1S/C29H44N4O4/c1-5-20(6-2)19-33-24(28-25(36-3)13-10-14-26(28)37-4)18-23(32-33)29(35)31-22(17-27(30)34)16-15-21-11-8-7-9-12-21/h10,13-14,18,20-22H,5-9,11-12,15-17,19H2,1-4H3,(H2,30,34)(H,31,35)/t22-/m0/s1
• InChIKey: CXGZHYZSUHTWAY-QFIPXVFZSA-N
• XLogP: 5.34
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-1-amino-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide (CID 118569027) is N-[(3S)-1-amino-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide.

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

The canonical SMILES for N-[(3S)-1-amino-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide is CCC(CC)Cn1nc(C(=O)N[C@@H](CCC2CCCCC2)CC(N)=O)cc1-c1c(OC)cccc1OC.

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

The InChIKey is CXGZHYZSUHTWAY-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H44N4O4/c1-5-20(6-2)19-33-24(28-25(36-3)13-10-14-26(28)37-4)18-23(32-33)29(35)31-22(17-27(30)34)16-15-21-11-8-7-9-12-21/h10,13-14,18,20-22H,5-9,11-12,15-17,19H2,1-4H3,(H2,30,34)(H,31,35)/t22-/m0/s1.

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

N-[(3S)-1-amino-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide has a molecular weight of 512.70 g/mol, XLogP of 5.34, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-amino-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118569027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).