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

C32H36Cl2N2O3 — CID 100653948

IUPACN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C32H36Cl2N2O3/c33-28-19-18-25(21-29(28)34)23-36(31(37)17-10-20-39-27-15-8-3-9-16-27)30(22-24-11-4-1-5-12-24)32(38)35-26-13-6-2-7-14-26/h1,3-5,8-9,11-12,15-16,18-19,21,26,30H,2,6-7,10,13-14,17,20,22-23H2,(H,35,38)/t30-/m0/s1
InChIKeyFWWWNXKULZWFAY-PMERELPUSA-N
MW567.56 g/mol
LogP7.24
Rot. Bonds12

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

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide (PubChem CID 100653948) 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-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide
PubChem CID100653948
Molecular FormulaC32H36Cl2N2O3
Molecular Weight567.56 g/mol
Exact Mass566.21
IUPAC NameN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C32H36Cl2N2O3/c33-28-19-18-25(21-29(28)34)23-36(31(37)17-10-20-39-27-15-8-3-9-16-27)30(22-24-11-4-1-5-12-24)32(38)35-26-13-6-2-7-14-26/h1,3-5,8-9,11-12,15-16,18-19,21,26,30H,2,6-7,10,13-14,17,20,22-23H2,(H,35,38)/t30-/m0/s1
InChIKeyFWWWNXKULZWFAY-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

4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 133254022
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100536504
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 100593113
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100650143
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100661458
(2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100656637
(2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100655675
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 133249689
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100649561
2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625181
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133254073
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536670

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide (CID 100653948) is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide?
The InChIKey is FWWWNXKULZWFAY-PMERELPUSA-N. The full InChI is InChI=1S/C32H36Cl2N2O3/c33-28-19-18-25(21-29(28)34)23-36(31(37)17-10-20-39-27-15-8-3-9-16-27)30(22-24-11-4-1-5-12-24)32(38)35-26-13-6-2-7-14-26/h1,3-5,8-9,11-12,15-16,18-19,21,26,30H,2,6-7,10,13-14,17,20,22-23H2,(H,35,38)/t30-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide?
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-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-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide is sourced from PubChem (CID 100653948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).