(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide

C37H40F3N3O4S — CID 125110605

About (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide (PubChem CID 125110605) has the molecular formula C37H40F3N3O4S and a molecular weight of 679.81 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125110605
• Molecular Formula: C37H40F3N3O4S
• Molecular Weight: 679.81 g/mol
• Exact Mass: 679.27
• IUPAC Name: (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C37H40F3N3O4S/c1-26-14-18-29(19-15-26)24-42(33(35(45)41-36(3,4)5)22-28-10-7-6-8-11-28)34(44)25-43(31-13-9-12-30(23-31)37(38,39)40)48(46,47)32-20-16-27(2)17-21-32/h6-21,23,33H,22,24-25H2,1-5H3,(H,41,45)/t33-/m1/s1
• InChIKey: UUWOKJJGSHLFDR-MGBGTMOVSA-N
• XLogP: 7.07
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.81
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide (CID 125110605) is (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1.

What is the InChIKey of (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is UUWOKJJGSHLFDR-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H40F3N3O4S/c1-26-14-18-29(19-15-26)24-42(33(35(45)41-36(3,4)5)22-28-10-7-6-8-11-28)34(44)25-43(31-13-9-12-30(23-31)37(38,39)40)48(46,47)32-20-16-27(2)17-21-32/h6-21,23,33H,22,24-25H2,1-5H3,(H,41,45)/t33-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?

(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 679.81 g/mol, XLogP of 7.07, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125110605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).