N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide

C33H39BrN2O4 — CID 100638233

IUPACN-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
SMILESCOc1ccc(OCCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C33H39BrN2O4/c1-39-29-18-20-30(21-19-29)40-22-8-13-32(37)36(24-26-14-16-27(34)17-15-26)31(23-25-9-4-2-5-10-25)33(38)35-28-11-6-3-7-12-28/h2,4-5,9-10,14-21,28,31H,3,6-8,11-13,22-24H2,1H3,(H,35,38)/t31-/m0/s1
InChIKeyWSICRKWCGKMVCQ-HKBQPEDESA-N
MW607.59 g/mol
LogP6.71
Rot. Bonds13

About N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide

N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide (PubChem CID 100638233) has the molecular formula C33H39BrN2O4 and a molecular weight of 607.59 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
PubChem CID100638233
Molecular FormulaC33H39BrN2O4
Molecular Weight607.59 g/mol
Exact Mass606.21
IUPAC NameN-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
SMILESCOc1ccc(OCCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C33H39BrN2O4/c1-39-29-18-20-30(21-19-29)40-22-8-13-32(37)36(24-26-14-16-27(34)17-15-26)31(23-25-9-4-2-5-10-25)33(38)35-28-11-6-3-7-12-28/h2,4-5,9-10,14-21,28,31H,3,6-8,11-13,22-24H2,1H3,(H,35,38)/t31-/m0/s1
InChIKeyWSICRKWCGKMVCQ-HKBQPEDESA-N
XLogP6.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.59
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 133253343
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100638185
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 133249689
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633054
2-[benzyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-cyclohexylbutanamide
CID 132614951
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 100579163
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133254821
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100629347
(2R)-N-cyclohexyl-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100598775
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175810
2-[(4-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253444
N-cyclohexyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176572

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide (CID 100638233) is N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide is COc1ccc(OCCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide?
The InChIKey is WSICRKWCGKMVCQ-HKBQPEDESA-N. The full InChI is InChI=1S/C33H39BrN2O4/c1-39-29-18-20-30(21-19-29)40-22-8-13-32(37)36(24-26-14-16-27(34)17-15-26)31(23-25-9-4-2-5-10-25)33(38)35-28-11-6-3-7-12-28/h2,4-5,9-10,14-21,28,31H,3,6-8,11-13,22-24H2,1H3,(H,35,38)/t31-/m0/s1.
What are the key properties of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide?
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide has a molecular weight of 607.59 g/mol, XLogP of 6.71, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide is sourced from PubChem (CID 100638233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).