2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide

C26H33ClN2O2S — CID 132615841

IUPAC2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C26H33ClN2O2S/c1-2-24(26(31)28-23-10-6-7-11-23)29(17-16-20-8-4-3-5-9-20)25(30)19-32-18-21-12-14-22(27)15-13-21/h3-5,8-9,12-15,23-24H,2,6-7,10-11,16-19H2,1H3,(H,28,31)
InChIKeyDPRPQEVXCAHCBH-UHFFFAOYSA-N
MW473.08 g/mol
LogP5.48
Rot. Bonds11

About 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide (PubChem CID 132615841) has the molecular formula C26H33ClN2O2S and a molecular weight of 473.08 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
PubChem CID132615841
Molecular FormulaC26H33ClN2O2S
Molecular Weight473.08 g/mol
Exact Mass472.20
IUPAC Name2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C26H33ClN2O2S/c1-2-24(26(31)28-23-10-6-7-11-23)29(17-16-20-8-4-3-5-9-20)25(30)19-32-18-21-12-14-22(27)15-13-21/h3-5,8-9,12-15,23-24H,2,6-7,10-11,16-19H2,1H3,(H,28,31)
InChIKeyDPRPQEVXCAHCBH-UHFFFAOYSA-N
XLogP5.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.08
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132613221
N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132615014
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100601673
(2R)-N-cyclohexyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100607459
N-cyclohexyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132617112
(2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100608397
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100601923
2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132617687
(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569619
(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
CID 100522400
(2R)-N-cyclohexyl-2-[(2-phenylacetyl)-(2-phenylethyl)amino]butanamide
CID 100601484
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 132613418

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide (CID 132615841) is 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
The InChIKey is DPRPQEVXCAHCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O2S/c1-2-24(26(31)28-23-10-6-7-11-23)29(17-16-20-8-4-3-5-9-20)25(30)19-32-18-21-12-14-22(27)15-13-21/h3-5,8-9,12-15,23-24H,2,6-7,10-11,16-19H2,1H3,(H,28,31).
What are the key properties of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide has a molecular weight of 473.08 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132615841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).