2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H35BrN2O2S — CID 133249526

IUPAC2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(SCCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C31H35BrN2O2S/c1-23-11-17-28(18-12-23)37-20-19-30(35)34(22-25-13-15-26(32)16-14-25)29(21-24-7-3-2-4-8-24)31(36)33-27-9-5-6-10-27/h2-4,7-8,11-18,27,29H,5-6,9-10,19-22H2,1H3,(H,33,36)
InChIKeyWMYJCUIJGIQTDV-UHFFFAOYSA-N
MW579.60 g/mol
LogP6.94
Rot. Bonds11

About 2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133249526) has the molecular formula C31H35BrN2O2S and a molecular weight of 579.60 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133249526
Molecular FormulaC31H35BrN2O2S
Molecular Weight579.60 g/mol
Exact Mass578.16
IUPAC Name2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(SCCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C31H35BrN2O2S/c1-23-11-17-28(18-12-23)37-20-19-30(35)34(22-25-13-15-26(32)16-14-25)29(21-24-7-3-2-4-8-24)31(36)33-27-9-5-6-10-27/h2-4,7-8,11-18,27,29H,5-6,9-10,19-22H2,1H3,(H,33,36)
InChIKeyWMYJCUIJGIQTDV-UHFFFAOYSA-N
XLogP6.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100519003
N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100527861
2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253402
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-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide
CID 133248856
(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523683
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523724
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504259
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633162
(2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide
CID 100565947
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100542852

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133249526) is 2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(SCCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is WMYJCUIJGIQTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN2O2S/c1-23-11-17-28(18-12-23)37-20-19-30(35)34(22-25-13-15-26(32)16-14-25)29(21-24-7-3-2-4-8-24)31(36)33-27-9-5-6-10-27/h2-4,7-8,11-18,27,29H,5-6,9-10,19-22H2,1H3,(H,33,36).
What are the key properties of 2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 579.60 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133249526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).