(2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide

C29H34N2O2S — CID 100745912

IUPAC(2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C29H34N2O2S/c1-22(2)19-30-29(33)27(18-24-12-6-4-7-13-24)31(20-25-14-10-11-23(3)17-25)28(32)21-34-26-15-8-5-9-16-26/h4-17,22,27H,18-21H2,1-3H3,(H,30,33)/t27-/m1/s1
InChIKeyVGEPDHBCIVZKPH-HHHXNRCGSA-N
MW474.67 g/mol
LogP5.50
Rot. Bonds11

About (2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100745912) has the molecular formula C29H34N2O2S and a molecular weight of 474.67 g/mol. Its IUPAC name is (2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID100745912
Molecular FormulaC29H34N2O2S
Molecular Weight474.67 g/mol
Exact Mass474.23
IUPAC Name(2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C29H34N2O2S/c1-22(2)19-30-29(33)27(18-24-12-6-4-7-13-24)31(20-25-14-10-11-23(3)17-25)28(32)21-34-26-15-8-5-9-16-26/h4-17,22,27H,18-21H2,1-3H3,(H,30,33)/t27-/m1/s1
InChIKeyVGEPDHBCIVZKPH-HHHXNRCGSA-N
XLogP5.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745935
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746078
(2R)-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745901
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100581169
(2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745974
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674314
2-[[2-(3,5-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233173
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172898
(2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746084
(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746014
N-ethyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide
CID 132655662
2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide
CID 132710589

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100745912) is (2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1cccc(CN(C(=O)CSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1.
What is the InChIKey of (2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is VGEPDHBCIVZKPH-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34N2O2S/c1-22(2)19-30-29(33)27(18-24-12-6-4-7-13-24)31(20-25-14-10-11-23(3)17-25)28(32)21-34-26-15-8-5-9-16-26/h4-17,22,27H,18-21H2,1-3H3,(H,30,33)/t27-/m1/s1.
What are the key properties of (2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 474.67 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100745912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).