2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide

C26H33BrN2O2S — CID 133198804

IUPAC2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1cc(C)cc(CSCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C26H33BrN2O2S/c1-18-11-19(2)13-22(12-18)16-32-17-25(30)29(15-21-7-6-8-23(27)14-21)20(3)26(31)28-24-9-4-5-10-24/h6-8,11-14,20,24H,4-5,9-10,15-17H2,1-3H3,(H,28,31)
InChIKeyXHHXJEQENHXJQK-UHFFFAOYSA-N
MW517.53 g/mol
LogP5.78
Rot. Bonds9

About 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide

2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 133198804) has the molecular formula C26H33BrN2O2S and a molecular weight of 517.53 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
PubChem CID133198804
Molecular FormulaC26H33BrN2O2S
Molecular Weight517.53 g/mol
Exact Mass516.14
IUPAC Name2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1cc(C)cc(CSCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C26H33BrN2O2S/c1-18-11-19(2)13-22(12-18)16-32-17-25(30)29(15-21-7-6-8-23(27)14-21)20(3)26(31)28-24-9-4-5-10-24/h6-8,11-14,20,24H,4-5,9-10,15-17H2,1-3H3,(H,28,31)
InChIKeyXHHXJEQENHXJQK-UHFFFAOYSA-N
XLogP5.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560264
(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560055
N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132615277
(2S)-2-[(3-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560194
2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133198808
2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133145798
N-cyclohexyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132613586
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100549008
(2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100565043
2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133197959
(2R)-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548797
2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclopentylpropanamide
CID 133199063

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide (CID 133198804) is 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide is Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCC2)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is XHHXJEQENHXJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN2O2S/c1-18-11-19(2)13-22(12-18)16-32-17-25(30)29(15-21-7-6-8-23(27)14-21)20(3)26(31)28-24-9-4-5-10-24/h6-8,11-14,20,24H,4-5,9-10,15-17H2,1-3H3,(H,28,31).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide?
2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 517.53 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133198804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).