N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide

C32H36Cl2N2O3 — CID 100661458

IUPACN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1
InChIInChI=1S/C32H36Cl2N2O3/c33-28-18-10-19-29(34)27(28)23-36(31(37)20-11-21-39-26-16-8-3-9-17-26)30(22-24-12-4-1-5-13-24)32(38)35-25-14-6-2-7-15-25/h1,3-5,8-10,12-13,16-19,25,30H,2,6-7,11,14-15,20-23H2,(H,35,38)/t30-/m0/s1
InChIKeyWIWOZYALCCMCFT-PMERELPUSA-N
MW567.56 g/mol
LogP7.24
Rot. Bonds12

About N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide (PubChem CID 100661458) has the molecular formula C32H36Cl2N2O3 and a molecular weight of 567.56 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
PubChem CID100661458
Molecular FormulaC32H36Cl2N2O3
Molecular Weight567.56 g/mol
Exact Mass566.21
IUPAC NameN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1
InChIInChI=1S/C32H36Cl2N2O3/c33-28-18-10-19-29(34)27(28)23-36(31(37)20-11-21-39-26-16-8-3-9-17-26)30(22-24-12-4-1-5-13-24)32(38)35-25-14-6-2-7-15-25/h1,3-5,8-10,12-13,16-19,25,30H,2,6-7,11,14-15,20-23H2,(H,35,38)/t30-/m0/s1
InChIKeyWIWOZYALCCMCFT-PMERELPUSA-N
XLogP7.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 57.24
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-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 100593113
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100656844
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100653948
N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
CID 100543703
N-[(2-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 133247649
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100542572
2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261230
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 100579109
(2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100662458
4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 133254022
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 133249689
4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133252357

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide (CID 100661458) is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide?
The InChIKey is WIWOZYALCCMCFT-PMERELPUSA-N. The full InChI is InChI=1S/C32H36Cl2N2O3/c33-28-18-10-19-29(34)27(28)23-36(31(37)20-11-21-39-26-16-8-3-9-17-26)30(22-24-12-4-1-5-13-24)32(38)35-25-14-6-2-7-15-25/h1,3-5,8-10,12-13,16-19,25,30H,2,6-7,11,14-15,20-23H2,(H,35,38)/t30-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide?
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide has a molecular weight of 567.56 g/mol, XLogP of 7.24, 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-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide is sourced from PubChem (CID 100661458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).