2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide

C30H33ClN2O2S — CID 133247520

IUPAC2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1
InChIInChI=1S/C30H33ClN2O2S/c31-27-18-10-7-13-24(27)22-33(29(34)19-20-36-26-16-5-2-6-17-26)28(21-23-11-3-1-4-12-23)30(35)32-25-14-8-9-15-25/h1-7,10-13,16-18,25,28H,8-9,14-15,19-22H2,(H,32,35)
InChIKeyGDSSBBIUABPXBS-UHFFFAOYSA-N
MW521.13 g/mol
LogP6.52
Rot. Bonds11

About 2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide

2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133247520) has the molecular formula C30H33ClN2O2S and a molecular weight of 521.13 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133247520
Molecular FormulaC30H33ClN2O2S
Molecular Weight521.13 g/mol
Exact Mass520.20
IUPAC Name2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1
InChIInChI=1S/C30H33ClN2O2S/c31-27-18-10-7-13-24(27)22-33(29(34)19-20-36-26-16-5-2-6-17-26)28(21-23-11-3-1-4-12-23)30(35)32-25-14-8-9-15-25/h1-7,10-13,16-18,25,28H,8-9,14-15,19-22H2,(H,32,35)
InChIKeyGDSSBBIUABPXBS-UHFFFAOYSA-N
XLogP6.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.13
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133247768
2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247793
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100528825
(2S)-2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594261
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 133253774
N-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide
CID 133248856
2-[(2-chlorophenyl)methyl-propanoylamino]-N-cyclopentyl-3-phenylpropanamide
CID 133247823
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 100593113
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133252435
2-[(2-chlorophenyl)methyl-propanoylamino]-N-cyclohexyl-3-phenylpropanamide
CID 133177214
(2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide
CID 100549599
(2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594100

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide (CID 133247520) is 2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is GDSSBBIUABPXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O2S/c31-27-18-10-7-13-24(27)22-33(29(34)19-20-36-26-16-5-2-6-17-26)28(21-23-11-3-1-4-12-23)30(35)32-25-14-8-9-15-25/h1-7,10-13,16-18,25,28H,8-9,14-15,19-22H2,(H,32,35).
What are the key properties of 2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 521.13 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133247520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).