2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C31H38N2O2S — CID 133233186

IUPAC2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CSCc2ccccc2C)C(Cc2ccccc2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C31H38N2O2S/c1-23(2)19-32-31(35)29(18-26-11-6-5-7-12-26)33(20-27-16-14-24(3)15-17-27)30(34)22-36-21-28-13-9-8-10-25(28)4/h5-17,23,29H,18-22H2,1-4H3,(H,32,35)
InChIKeyJJVDNDIEFHOGDZ-UHFFFAOYSA-N
MW502.72 g/mol
LogP5.95
Rot. Bonds12

About 2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133233186) has the molecular formula C31H38N2O2S and a molecular weight of 502.72 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133233186
Molecular FormulaC31H38N2O2S
Molecular Weight502.72 g/mol
Exact Mass502.27
IUPAC Name2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CSCc2ccccc2C)C(Cc2ccccc2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C31H38N2O2S/c1-23(2)19-32-31(35)29(18-26-11-6-5-7-12-26)33(20-27-16-14-24(3)15-17-27)30(34)22-36-21-28-13-9-8-10-25(28)4/h5-17,23,29H,18-22H2,1-4H3,(H,32,35)
InChIKeyJJVDNDIEFHOGDZ-UHFFFAOYSA-N
XLogP5.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742236
2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132614137
(2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745974
(2R)-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742266
2-[(2-methylphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232819
2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152403
2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132625062
2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132668049
(2R)-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742331
(2S)-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742328
(2S)-N-methyl-2-[(4-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100683038
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731392

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133233186) is 2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(CN(C(=O)CSCc2ccccc2C)C(Cc2ccccc2)C(=O)NCC(C)C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is JJVDNDIEFHOGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2S/c1-23(2)19-32-31(35)29(18-26-11-6-5-7-12-26)33(20-27-16-14-24(3)15-17-27)30(34)22-36-21-28-13-9-8-10-25(28)4/h5-17,23,29H,18-22H2,1-4H3,(H,32,35).
What are the key properties of 2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 502.72 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133233186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).