N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide

C27H36N2O2S — CID 132613221

IUPACN-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C27H36N2O2S/c1-3-25(27(31)28-24-11-7-8-12-24)29(18-17-22-9-5-4-6-10-22)26(30)20-32-19-23-15-13-21(2)14-16-23/h4-6,9-10,13-16,24-25H,3,7-8,11-12,17-20H2,1-2H3,(H,28,31)
InChIKeyATYLKZTVLBIPSU-UHFFFAOYSA-N
MW452.66 g/mol
LogP5.14
Rot. Bonds11

About N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide

N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132613221) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132613221
Molecular FormulaC27H36N2O2S
Molecular Weight452.66 g/mol
Exact Mass452.25
IUPAC NameN-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C27H36N2O2S/c1-3-25(27(31)28-24-11-7-8-12-24)29(18-17-22-9-5-4-6-10-22)26(30)20-32-19-23-15-13-21(2)14-16-23/h4-6,9-10,13-16,24-25H,3,7-8,11-12,17-20H2,1-2H3,(H,28,31)
InChIKeyATYLKZTVLBIPSU-UHFFFAOYSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132615014
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132615841
(2R)-N-cyclohexyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100607459
(2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100608397
N-cyclohexyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132617112
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100601673
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571650
(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 100516935
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100601923
(2R)-N-cyclohexyl-2-[(2-phenylacetyl)-(2-phenylethyl)amino]butanamide
CID 100601484
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132615289
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 132613418

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide (CID 132613221) is N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide is CCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1.
What is the InChIKey of N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is ATYLKZTVLBIPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2S/c1-3-25(27(31)28-24-11-7-8-12-24)29(18-17-22-9-5-4-6-10-22)26(30)20-32-19-23-15-13-21(2)14-16-23/h4-6,9-10,13-16,24-25H,3,7-8,11-12,17-20H2,1-2H3,(H,28,31).
What are the key properties of N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 452.66 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132613221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).