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

C31H46N4O5 — CID 118568985

IUPACN-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIInChI=1S/C31H46N4O5/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/h10,13-14,18,21-23H,6-9,11-12,15-17,19-20H2,1-5H3,(H,32,37)(H,33,38)/t23-/m0/s1
InChIKeyYYWOPNXJOZHZIU-QHCPKHFHSA-N
MW554.73 g/mol
LogP5.17
Rot. Bonds15

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

N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 118568985) has the molecular formula C31H46N4O5 and a molecular weight of 554.73 g/mol. Its IUPAC name is N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
PubChem CID118568985
Molecular FormulaC31H46N4O5
Molecular Weight554.73 g/mol
Exact Mass554.35
IUPAC NameN-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIInChI=1S/C31H46N4O5/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/h10,13-14,18,21-23H,6-9,11-12,15-17,19-20H2,1-5H3,(H,32,37)(H,33,38)/t23-/m0/s1
InChIKeyYYWOPNXJOZHZIU-QHCPKHFHSA-N
XLogP5.17
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methylpropyl)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-methylpropyl)pyrazole-3-carboxamide (CID 118568985) is N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)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-methylpropyl)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-methylpropyl)pyrazole-3-carboxamide is CCC(=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-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?
The InChIKey is YYWOPNXJOZHZIU-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H46N4O5/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/h10,13-14,18,21-23H,6-9,11-12,15-17,19-20H2,1-5H3,(H,32,37)(H,33,38)/t23-/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-methylpropyl)pyrazole-3-carboxamide?
N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 554.73 g/mol, XLogP of 5.17, 15 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-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).