N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide

C32H38N4O4 — CID 98101975

IUPACN'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide
SMILESCOc1ccc(N(C(=O)CCCC(=O)Nc2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H38N4O4/c1-23-14-16-24(17-15-23)31(32(39)34-25-9-4-3-5-10-25)36(26-18-20-27(40-2)21-19-26)30(38)13-8-12-29(37)35-28-11-6-7-22-33-28/h6-7,11,14-22,25,31H,3-5,8-10,12-13H2,1-2H3,(H,34,39)(H,33,35,37)/t31-/m0/s1
InChIKeyVPWWXTSDBFMQSZ-HKBQPEDESA-N
MW542.68 g/mol
LogP5.73
Rot. Bonds11

About N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide

N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide (PubChem CID 98101975) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide
PubChem CID98101975
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC NameN'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide
SMILESCOc1ccc(N(C(=O)CCCC(=O)Nc2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H38N4O4/c1-23-14-16-24(17-15-23)31(32(39)34-25-9-4-3-5-10-25)36(26-18-20-27(40-2)21-19-26)30(38)13-8-12-29(37)35-28-11-6-7-22-33-28/h6-7,11,14-22,25,31H,3-5,8-10,12-13H2,1-2H3,(H,34,39)(H,33,35,37)/t31-/m0/s1
InChIKeyVPWWXTSDBFMQSZ-HKBQPEDESA-N
XLogP5.73
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197288
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197286
N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98102042
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,5-dimethoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 3197297
N'-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide
CID 3197274
N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197371
N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 98102004
N'-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204960
N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 98101835
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197373
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197349
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,5-dimethoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 3197360

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide?
The IUPAC name of N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide (CID 98101975) is N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide.
What is the SMILES notation for N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide?
The canonical SMILES for N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide is COc1ccc(N(C(=O)CCCC(=O)Nc2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1.
What is the InChIKey of N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide?
The InChIKey is VPWWXTSDBFMQSZ-HKBQPEDESA-N. The full InChI is InChI=1S/C32H38N4O4/c1-23-14-16-24(17-15-23)31(32(39)34-25-9-4-3-5-10-25)36(26-18-20-27(40-2)21-19-26)30(38)13-8-12-29(37)35-28-11-6-7-22-33-28/h6-7,11,14-22,25,31H,3-5,8-10,12-13H2,1-2H3,(H,34,39)(H,33,35,37)/t31-/m0/s1.
What are the key properties of N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide?
N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide has a molecular weight of 542.68 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 98101975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).