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

C31H38N2O2S — CID 100745974

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

(2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100745974) has the molecular formula C31H38N2O2S and a molecular weight of 502.72 g/mol. Its IUPAC name is (2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 100745974
• Molecular Formula: C31H38N2O2S
• Molecular Weight: 502.72 g/mol
• Exact Mass: 502.27
• IUPAC Name: (2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(CSCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1
• InChI: InChI=1S/C31H38N2O2S/c1-23(2)19-32-31(35)29(18-26-10-6-5-7-11-26)33(20-28-12-8-9-25(4)17-28)30(34)22-36-21-27-15-13-24(3)14-16-27/h5-17,23,29H,18-22H2,1-4H3,(H,32,35)/t29-/m1/s1
• InChIKey: MXGFBFDLFIGJSK-GDLZYMKVSA-N
• XLogP: 5.95
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.72
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100745974) is (2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(CSCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1.

What is the InChIKey of (2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is MXGFBFDLFIGJSK-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H38N2O2S/c1-23(2)19-32-31(35)29(18-26-10-6-5-7-11-26)33(20-28-12-8-9-25(4)17-28)30(34)22-36-21-27-15-13-24(3)14-16-27/h5-17,23,29H,18-22H2,1-4H3,(H,32,35)/t29-/m1/s1.

What are the key properties of (2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2R)-2-[(3-methylphenyl)methyl-[2-[(4-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 (2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100745974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).