2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide

C25H31ClN2O2S — CID 132613987

IUPAC2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C25H31ClN2O2S/c1-19(25(30)27-22-12-6-7-13-22)28(17-21-11-5-8-14-23(21)26)24(29)15-16-31-18-20-9-3-2-4-10-20/h2-5,8-11,14,19,22H,6-7,12-13,15-18H2,1H3,(H,27,30)
InChIKeyYYFNSPHLIFQOTN-UHFFFAOYSA-N
MW459.06 g/mol
LogP5.44
Rot. Bonds10

About 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide

2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 132613987) has the molecular formula C25H31ClN2O2S and a molecular weight of 459.06 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID132613987
Molecular FormulaC25H31ClN2O2S
Molecular Weight459.06 g/mol
Exact Mass458.18
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C25H31ClN2O2S/c1-19(25(30)27-22-12-6-7-13-22)28(17-21-11-5-8-14-23(21)26)24(29)15-16-31-18-20-9-3-2-4-10-20/h2-5,8-11,14,19,22H,6-7,12-13,15-18H2,1H3,(H,27,30)
InChIKeyYYFNSPHLIFQOTN-UHFFFAOYSA-N
XLogP5.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.06
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132615853
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132662479
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132716028
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132613410
2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132616083
2-[(2-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132621266
(2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100662458
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-3,3-diphenylpropanamide
CID 132619736
(2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534017
(2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100696482
(2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100580711
2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247520

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 132613987) is 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is YYFNSPHLIFQOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O2S/c1-19(25(30)27-22-12-6-7-13-22)28(17-21-11-5-8-14-23(21)26)24(29)15-16-31-18-20-9-3-2-4-10-20/h2-5,8-11,14,19,22H,6-7,12-13,15-18H2,1H3,(H,27,30).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 459.06 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132613987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).