(2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide

C25H31BrN2O2S — CID 100565947

IUPAC(2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccccc1
InChIInChI=1S/C25H31BrN2O2S/c1-19(25(30)27-22-8-4-2-5-9-22)28(18-20-12-14-21(26)15-13-20)24(29)16-17-31-23-10-6-3-7-11-23/h3,6-7,10-15,19,22H,2,4-5,8-9,16-18H2,1H3,(H,27,30)/t19-/m1/s1
InChIKeyJZNXNSBYWWEIOU-LJQANCHMSA-N
MW503.51 g/mol
LogP5.80
Rot. Bonds9

About (2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide

(2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide (PubChem CID 100565947) has the molecular formula C25H31BrN2O2S and a molecular weight of 503.51 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide
PubChem CID100565947
Molecular FormulaC25H31BrN2O2S
Molecular Weight503.51 g/mol
Exact Mass502.13
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccccc1
InChIInChI=1S/C25H31BrN2O2S/c1-19(25(30)27-22-8-4-2-5-9-22)28(18-20-12-14-21(26)15-13-20)24(29)16-17-31-23-10-6-3-7-11-23/h3,6-7,10-15,19,22H,2,4-5,8-9,16-18H2,1H3,(H,27,30)/t19-/m1/s1
InChIKeyJZNXNSBYWWEIOU-LJQANCHMSA-N
XLogP5.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide 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

(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 100565715
2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-cyclohexylpropanamide
CID 132618490
N-cyclopentyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132611644
(2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide
CID 100548853
2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-ethylpropanamide
CID 132612736
2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249526
N-cyclohexyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 133174656
2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 132984702
2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132619785
2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
CID 133175258
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132611947
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633162

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide (CID 100565947) is (2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccccc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide?
The InChIKey is JZNXNSBYWWEIOU-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31BrN2O2S/c1-19(25(30)27-22-8-4-2-5-9-22)28(18-20-12-14-21(26)15-13-20)24(29)16-17-31-23-10-6-3-7-11-23/h3,6-7,10-15,19,22H,2,4-5,8-9,16-18H2,1H3,(H,27,30)/t19-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide has a molecular weight of 503.51 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100565947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).