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

C32H48N4O4 — CID 118568977

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

N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carboxamide (PubChem CID 118568977) has the molecular formula C32H48N4O4 and a molecular weight of 552.76 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carboxamide
• PubChem CID: 118568977
• Molecular Formula: C32H48N4O4
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.37
• IUPAC Name: N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carboxamide
• SMILES: CCC(C)Cn1nc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)cc1-c1c(OC)cccc1OC
• InChI: InChI=1S/C32H48N4O4/c1-5-22(2)21-36-27(31-28(39-3)15-10-16-29(31)40-4)20-26(35-36)32(38)34-25(18-17-23-11-7-6-8-12-23)19-30(37)33-24-13-9-14-24/h10,15-16,20,22-25H,5-9,11-14,17-19,21H2,1-4H3,(H,33,37)(H,34,38)/t22?,25-/m0/s1
• InChIKey: XWOBQGVVJRQIQR-TUXUZCGSSA-N
• XLogP: 6.13
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carboxamide (CID 118568977) is N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carboxamide.

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

The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carboxamide is CCC(C)Cn1nc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)cc1-c1c(OC)cccc1OC.

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

The InChIKey is XWOBQGVVJRQIQR-TUXUZCGSSA-N. The full InChI is InChI=1S/C32H48N4O4/c1-5-22(2)21-36-27(31-28(39-3)15-10-16-29(31)40-4)20-26(35-36)32(38)34-25(18-17-23-11-7-6-8-12-23)19-30(37)33-24-13-9-14-24/h10,15-16,20,22-25H,5-9,11-14,17-19,21H2,1-4H3,(H,33,37)(H,34,38)/t22?,25-/m0/s1.

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

N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carboxamide has a molecular weight of 552.76 g/mol, XLogP of 6.13, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).