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

C33H48N4O4 — CID 129226902

IUPACN-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-1-cyclohexyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCCC1
InChIInChI=1S/C33H48N4O4/c1-40-29-17-10-18-30(41-2)32(29)28-22-27(36-37(28)26-15-7-4-8-16-26)33(39)35-25(20-19-23-11-5-3-6-12-23)21-31(38)34-24-13-9-14-24/h10,17-18,22-26H,3-9,11-16,19-21H2,1-2H3,(H,34,38)(H,35,39)/t25-/m0/s1
InChIKeyCQAKQRBCNZSQEN-VWLOTQADSA-N
MW564.77 g/mol
LogP6.59
Rot. Bonds12

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

N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-1-cyclohexyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide (PubChem CID 129226902) has the molecular formula C33H48N4O4 and a molecular weight of 564.77 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-1-cyclohexyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-1-cyclohexyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
PubChem CID129226902
Molecular FormulaC33H48N4O4
Molecular Weight564.77 g/mol
Exact Mass564.37
IUPAC NameN-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-1-cyclohexyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCCC1
InChIInChI=1S/C33H48N4O4/c1-40-29-17-10-18-30(41-2)32(29)28-22-27(36-37(28)26-15-7-4-8-16-26)33(39)35-25(20-19-23-11-5-3-6-12-23)21-31(38)34-24-13-9-14-24/h10,17-18,22-26H,3-9,11-16,19-21H2,1-2H3,(H,34,38)(H,35,39)/t25-/m0/s1
InChIKeyCQAKQRBCNZSQEN-VWLOTQADSA-N
XLogP6.59
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-1-cyclohexyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-1-cyclohexyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide (CID 129226902) is N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-1-cyclohexyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-1-cyclohexyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-1-cyclohexyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCCC1.
What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-1-cyclohexyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is CQAKQRBCNZSQEN-VWLOTQADSA-N. The full InChI is InChI=1S/C33H48N4O4/c1-40-29-17-10-18-30(41-2)32(29)28-22-27(36-37(28)26-15-7-4-8-16-26)33(39)35-25(20-19-23-11-5-3-6-12-23)21-31(38)34-24-13-9-14-24/h10,17-18,22-26H,3-9,11-16,19-21H2,1-2H3,(H,34,38)(H,35,39)/t25-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-1-cyclohexyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide?
N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-1-cyclohexyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 564.77 g/mol, XLogP of 6.59, 12 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]-1-cyclohexyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 129226902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).