2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C30H33ClN2O2S — CID 133264008

IUPAC2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C30H33ClN2O2S/c1-22-8-7-11-24(18-22)20-33(29(34)21-36-27-16-14-25(31)15-17-27)28(19-23-9-3-2-4-10-23)30(35)32-26-12-5-6-13-26/h2-4,7-11,14-18,26,28H,5-6,12-13,19-21H2,1H3,(H,32,35)
InChIKeyBVBIBHJSLQRGGN-UHFFFAOYSA-N
MW521.13 g/mol
LogP6.44
Rot. Bonds10

About 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133264008) has the molecular formula C30H33ClN2O2S and a molecular weight of 521.13 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133264008
Molecular FormulaC30H33ClN2O2S
Molecular Weight521.13 g/mol
Exact Mass520.20
IUPAC Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C30H33ClN2O2S/c1-22-8-7-11-24(18-22)20-33(29(34)21-36-27-16-14-25(31)15-17-27)28(19-23-9-3-2-4-10-23)30(35)32-26-12-5-6-13-26/h2-4,7-11,14-18,26,28H,5-6,12-13,19-21H2,1H3,(H,32,35)
InChIKeyBVBIBHJSLQRGGN-UHFFFAOYSA-N
XLogP6.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.13
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100581204
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100581169
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504259
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177562
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100623518
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613993
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674314
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745935
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523724
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100613294
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248516
(2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100543569

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133264008) is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is BVBIBHJSLQRGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O2S/c1-22-8-7-11-24(18-22)20-33(29(34)21-36-27-16-14-25(31)15-17-27)28(19-23-9-3-2-4-10-23)30(35)32-26-12-5-6-13-26/h2-4,7-11,14-18,26,28H,5-6,12-13,19-21H2,1H3,(H,32,35).
What are the key properties of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 521.13 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133264008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).