N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide

C27H36N2O2 — CID 100580796

IUPACN-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
SMILESCCCC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C27H36N2O2/c1-3-12-26(30)29(20-23-16-11-10-13-21(23)2)25(19-22-14-6-4-7-15-22)27(31)28-24-17-8-5-9-18-24/h4,6-7,10-11,13-16,24-25H,3,5,8-9,12,17-20H2,1-2H3,(H,28,31)/t25-/m1/s1
InChIKeyMKDQEFKKWINCDK-RUZDIDTESA-N
MW420.60 g/mol
LogP5.18
Rot. Bonds9

About N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 100580796) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
PubChem CID100580796
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC NameN-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
SMILESCCCC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C27H36N2O2/c1-3-12-26(30)29(20-23-16-11-10-13-21(23)2)25(19-22-14-6-4-7-15-22)27(31)28-24-17-8-5-9-18-24/h4,6-7,10-11,13-16,24-25H,3,5,8-9,12,17-20H2,1-2H3,(H,28,31)/t25-/m1/s1
InChIKeyMKDQEFKKWINCDK-RUZDIDTESA-N
XLogP5.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100576330
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 100612281
2-[butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132761148
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100590102
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 100579109
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100580217
(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100580058
2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263659
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 100579163
N-cyclopentyl-2-[[2-(3-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263995
N-cyclopentyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263906
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100533245

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide?
The IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide (CID 100580796) is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide is CCCC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide?
The InChIKey is MKDQEFKKWINCDK-RUZDIDTESA-N. The full InChI is InChI=1S/C27H36N2O2/c1-3-12-26(30)29(20-23-16-11-10-13-21(23)2)25(19-22-14-6-4-7-15-22)27(31)28-24-17-8-5-9-18-24/h4,6-7,10-11,13-16,24-25H,3,5,8-9,12,17-20H2,1-2H3,(H,28,31)/t25-/m1/s1.
What are the key properties of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide?
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 420.60 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 100580796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).