(2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C32H37ClN2O2S — CID 100504348

IUPAC(2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C32H37ClN2O2S/c1-23-16-24(2)18-27(17-23)21-38-22-31(36)35(20-26-12-14-28(33)15-13-26)30(19-25-8-4-3-5-9-25)32(37)34-29-10-6-7-11-29/h3-5,8-9,12-18,29-30H,6-7,10-11,19-22H2,1-2H3,(H,34,37)/t30-/m0/s1
InChIKeyFPYVVPYAAVVSAQ-PMERELPUSA-N
MW549.18 g/mol
LogP6.89
Rot. Bonds11

About (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100504348) has the molecular formula C32H37ClN2O2S and a molecular weight of 549.18 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100504348
Molecular FormulaC32H37ClN2O2S
Molecular Weight549.18 g/mol
Exact Mass548.23
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C32H37ClN2O2S/c1-23-16-24(2)18-27(17-23)21-38-22-31(36)35(20-26-12-14-28(33)15-13-26)30(19-25-8-4-3-5-9-25)32(37)34-29-10-6-7-11-29/h3-5,8-9,12-18,29-30H,6-7,10-11,19-22H2,1-2H3,(H,34,37)/t30-/m0/s1
InChIKeyFPYVVPYAAVVSAQ-PMERELPUSA-N
XLogP6.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.18
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248188
2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248488
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100657257
(2R)-2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600872
(2S)-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605718
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507743
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571650
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177573
(2S)-2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508335
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133250927
2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248400
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100504348) is (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is FPYVVPYAAVVSAQ-PMERELPUSA-N. The full InChI is InChI=1S/C32H37ClN2O2S/c1-23-16-24(2)18-27(17-23)21-38-22-31(36)35(20-26-12-14-28(33)15-13-26)30(19-25-8-4-3-5-9-25)32(37)34-29-10-6-7-11-29/h3-5,8-9,12-18,29-30H,6-7,10-11,19-22H2,1-2H3,(H,34,37)/t30-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 549.18 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100504348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).