N-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide

C33H38ClN3O2 — CID 122524377

IUPACN-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide
SMILESCc1ccc([C@@H]2CC2NCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCCCC2)cc1Cl
InChIInChI=1S/C33H38ClN3O2/c1-23-12-13-27(21-29(23)34)28-22-31(28)35-18-8-11-30(33(39)37-19-6-3-7-20-37)36-32(38)26-16-14-25(15-17-26)24-9-4-2-5-10-24/h2,4-5,9-10,12-17,21,28,30-31,35H,3,6-8,11,18-20,22H2,1H3,(H,36,38)/t28-,30-,31?/m0/s1
InChIKeyWWZHJRACQLPACA-GRMXABTLSA-N
MW544.14 g/mol
LogP6.35
Rot. Bonds10

About N-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide

N-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide (PubChem CID 122524377) has the molecular formula C33H38ClN3O2 and a molecular weight of 544.14 g/mol. Its IUPAC name is N-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide
PubChem CID122524377
Molecular FormulaC33H38ClN3O2
Molecular Weight544.14 g/mol
Exact Mass543.27
IUPAC NameN-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide
SMILESCc1ccc([C@@H]2CC2NCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCCCC2)cc1Cl
InChIInChI=1S/C33H38ClN3O2/c1-23-12-13-27(21-29(23)34)28-22-31(28)35-18-8-11-30(33(39)37-19-6-3-7-20-37)36-32(38)26-16-14-25(15-17-26)24-9-4-2-5-10-24/h2,4-5,9-10,12-17,21,28,30-31,35H,3,6-8,11,18-20,22H2,1H3,(H,36,38)/t28-,30-,31?/m0/s1
InChIKeyWWZHJRACQLPACA-GRMXABTLSA-N
XLogP6.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.14
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide
CID 122494470
N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide
CID 159210981
4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 163913676
N-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 129125060
N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide
CID 129124917
N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide
CID 129125107
N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 159328198
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide
CID 122494497
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-oxohexan-2-yl]-4-(4-fluorophenyl)benzamide
CID 122488625
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122488448
4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide
CID 157180412
N-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122460669

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide (CID 122524377) is N-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide is Cc1ccc([C@@H]2CC2NCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCCCC2)cc1Cl.
What is the InChIKey of N-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide?
The InChIKey is WWZHJRACQLPACA-GRMXABTLSA-N. The full InChI is InChI=1S/C33H38ClN3O2/c1-23-12-13-27(21-29(23)34)28-22-31(28)35-18-8-11-30(33(39)37-19-6-3-7-20-37)36-32(38)26-16-14-25(15-17-26)24-9-4-2-5-10-24/h2,4-5,9-10,12-17,21,28,30-31,35H,3,6-8,11,18-20,22H2,1H3,(H,36,38)/t28-,30-,31?/m0/s1.
What are the key properties of N-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide?
N-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide has a molecular weight of 544.14 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 122524377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).