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

C31H36N2O3S — CID 100543569

IUPAC(2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CSc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H36N2O3S/c1-23-15-17-28(18-16-23)37-22-30(34)33(21-25-11-8-14-27(19-25)36-2)29(20-24-9-4-3-5-10-24)31(35)32-26-12-6-7-13-26/h3-5,8-11,14-19,26,29H,6-7,12-13,20-22H2,1-2H3,(H,32,35)/t29-/m1/s1
InChIKeyOWWMUGAGWSAMOW-GDLZYMKVSA-N
MW516.71 g/mol
LogP5.79
Rot. Bonds11

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

(2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide (PubChem CID 100543569) has the molecular formula C31H36N2O3S and a molecular weight of 516.71 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
PubChem CID100543569
Molecular FormulaC31H36N2O3S
Molecular Weight516.71 g/mol
Exact Mass516.24
IUPAC Name(2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CSc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H36N2O3S/c1-23-15-17-28(18-16-23)37-22-30(34)33(21-25-11-8-14-27(19-25)36-2)29(20-24-9-4-3-5-10-24)31(35)32-26-12-6-7-13-26/h3-5,8-11,14-19,26,29H,6-7,12-13,20-22H2,1-2H3,(H,32,35)/t29-/m1/s1
InChIKeyOWWMUGAGWSAMOW-GDLZYMKVSA-N
XLogP5.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
CID 100588455
(2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100546377
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100581169
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261291
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133261277
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264008
N-cyclopentyl-2-[[2-(2,5-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261544
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 133248846
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504259
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100581204
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100509013
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100606487

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide (CID 100543569) is (2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)CSc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
The InChIKey is OWWMUGAGWSAMOW-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H36N2O3S/c1-23-15-17-28(18-16-23)37-22-30(34)33(21-25-11-8-14-27(19-25)36-2)29(20-24-9-4-3-5-10-24)31(35)32-26-12-6-7-13-26/h3-5,8-11,14-19,26,29H,6-7,12-13,20-22H2,1-2H3,(H,32,35)/t29-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide has a molecular weight of 516.71 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100543569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).