5-chloro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]pentan-2-yl]-2-phenylmethoxybenzamide

C36H35ClF3N3O4 — CID 162655530

About 5-chloro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]pentan-2-yl]-2-phenylmethoxybenzamide

5-chloro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]pentan-2-yl]-2-phenylmethoxybenzamide (PubChem CID 162655530) has the molecular formula C36H35ClF3N3O4 and a molecular weight of 666.14 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]pentan-2-yl]-2-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]pentan-2-yl]-2-phenylmethoxybenzamide
• PubChem CID: 162655530
• Molecular Formula: C36H35ClF3N3O4
• Molecular Weight: 666.14 g/mol
• Exact Mass: 665.23
• IUPAC Name: 5-chloro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]pentan-2-yl]-2-phenylmethoxybenzamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C36H35ClF3N3O4/c1-23(2)19-30(42-33(44)29-21-27(37)15-18-32(29)47-22-25-11-7-4-8-12-25)35(46)43-31(20-24-9-5-3-6-10-24)34(45)41-28-16-13-26(14-17-28)36(38,39)40/h3-18,21,23,30-31H,19-20,22H2,1-2H3,(H,41,45)(H,42,44)(H,43,46)/t30-,31-/m0/s1
• InChIKey: KFSSYLYADYFZLQ-CONSDPRKSA-N
• XLogP: 7.45
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.14
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]pentan-2-yl]-2-phenylmethoxybenzamide?

The IUPAC name of 5-chloro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]pentan-2-yl]-2-phenylmethoxybenzamide (CID 162655530) is 5-chloro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]pentan-2-yl]-2-phenylmethoxybenzamide.

What is the SMILES notation for 5-chloro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]pentan-2-yl]-2-phenylmethoxybenzamide?

The canonical SMILES for 5-chloro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]pentan-2-yl]-2-phenylmethoxybenzamide is CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 5-chloro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]pentan-2-yl]-2-phenylmethoxybenzamide?

The InChIKey is KFSSYLYADYFZLQ-CONSDPRKSA-N. The full InChI is InChI=1S/C36H35ClF3N3O4/c1-23(2)19-30(42-33(44)29-21-27(37)15-18-32(29)47-22-25-11-7-4-8-12-25)35(46)43-31(20-24-9-5-3-6-10-24)34(45)41-28-16-13-26(14-17-28)36(38,39)40/h3-18,21,23,30-31H,19-20,22H2,1-2H3,(H,41,45)(H,42,44)(H,43,46)/t30-,31-/m0/s1.

What are the key properties of 5-chloro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]pentan-2-yl]-2-phenylmethoxybenzamide?

5-chloro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]pentan-2-yl]-2-phenylmethoxybenzamide has a molecular weight of 666.14 g/mol, XLogP of 7.45, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]pentan-2-yl]-2-phenylmethoxybenzamide is sourced from PubChem (CID 162655530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).