(4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

C32H31Cl3F5N3O3 — CID 146500807

About (4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

(4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 146500807) has the molecular formula C32H31Cl3F5N3O3 and a molecular weight of 706.97 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• PubChem CID: 146500807
• Molecular Formula: C32H31Cl3F5N3O3
• Molecular Weight: 706.97 g/mol
• Exact Mass: 705.14
• IUPAC Name: (4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H](c1ccc(Cl)cc1)C(N)CC(c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C32H31Cl3F5N3O3/c1-17(2)27(28(44)32(39,40)30(46)42-16-31(36,37)38)43-29(45)26(19-8-11-21(33)12-9-19)25(41)15-22(18-6-4-3-5-7-18)20-10-13-23(34)24(35)14-20/h3-14,17,22,25-27H,15-16,41H2,1-2H3,(H,42,46)(H,43,45)/t22?,25?,26-,27-/m0/s1
• InChIKey: OVMUPIQKCOEUIU-PLLYQWAOSA-N
• XLogP: 7.30
• TPSA: 101.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.97
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

The IUPAC name of (4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 146500807) is (4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

What is the SMILES notation for (4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

The canonical SMILES for (4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is CC(C)[C@H](NC(=O)[C@@H](c1ccc(Cl)cc1)C(N)CC(c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)C(=O)NCC(F)(F)F.

What is the InChIKey of (4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

The InChIKey is OVMUPIQKCOEUIU-PLLYQWAOSA-N. The full InChI is InChI=1S/C32H31Cl3F5N3O3/c1-17(2)27(28(44)32(39,40)30(46)42-16-31(36,37)38)43-29(45)26(19-8-11-21(33)12-9-19)25(41)15-22(18-6-4-3-5-7-18)20-10-13-23(34)24(35)14-20/h3-14,17,22,25-27H,15-16,41H2,1-2H3,(H,42,46)(H,43,45)/t22?,25?,26-,27-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

(4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 706.97 g/mol, XLogP of 7.30, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 146500807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).