N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide

C33H40N2O3 — CID 100579109

IUPACN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
SMILESCc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C33H40N2O3/c1-26-14-11-12-17-28(26)25-35(32(36)22-13-23-38-30-20-9-4-10-21-30)31(24-27-15-5-2-6-16-27)33(37)34-29-18-7-3-8-19-29/h2,4-6,9-12,14-17,20-21,29,31H,3,7-8,13,18-19,22-25H2,1H3,(H,34,37)/t31-/m0/s1
InChIKeyFKBQDUWEJQNMHB-HKBQPEDESA-N
MW512.69 g/mol
LogP6.24
Rot. Bonds12

About N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide (PubChem CID 100579109) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
PubChem CID100579109
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC NameN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
SMILESCc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C33H40N2O3/c1-26-14-11-12-17-28(26)25-35(32(36)22-13-23-38-30-20-9-4-10-21-30)31(24-27-15-5-2-6-16-27)33(37)34-29-18-7-3-8-19-29/h2,4-6,9-12,14-17,20-21,29,31H,3,7-8,13,18-19,22-25H2,1H3,(H,34,37)/t31-/m0/s1
InChIKeyFKBQDUWEJQNMHB-HKBQPEDESA-N
XLogP6.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 56.24
H-Bond Donors ≤ 51
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)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 100579163
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 100593113
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 100580796
N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 132613875
(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100576330
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100511894
N-[(2-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 133247649
N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132615734
N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 100744587
(2R)-N-cyclohexyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100576302
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100661458
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 133249689

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide (CID 100579109) is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide is Cc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide?
The InChIKey is FKBQDUWEJQNMHB-HKBQPEDESA-N. The full InChI is InChI=1S/C33H40N2O3/c1-26-14-11-12-17-28(26)25-35(32(36)22-13-23-38-30-20-9-4-10-21-30)31(24-27-15-5-2-6-16-27)33(37)34-29-18-7-3-8-19-29/h2,4-6,9-12,14-17,20-21,29,31H,3,7-8,13,18-19,22-25H2,1H3,(H,34,37)/t31-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide?
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide has a molecular weight of 512.69 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide is sourced from PubChem (CID 100579109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).