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

C32H31Cl3F5N3O4 — CID 166728473

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

(4S)-4-[[(2S,4S)-3-amino-5-(3-chlorophenyl)-4-(3,5-dichlorophenoxy)-2-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 166728473) has the molecular formula C32H31Cl3F5N3O4 and a molecular weight of 722.97 g/mol. Its IUPAC name is (4S)-4-[[(2S,4S)-3-amino-5-(3-chlorophenyl)-4-(3,5-dichlorophenoxy)-2-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

Molecular Properties

• Compound Name: (4S)-4-[[(2S,4S)-3-amino-5-(3-chlorophenyl)-4-(3,5-dichlorophenoxy)-2-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• PubChem CID: 166728473
• Molecular Formula: C32H31Cl3F5N3O4
• Molecular Weight: 722.97 g/mol
• Exact Mass: 721.13
• IUPAC Name: (4S)-4-[[(2S,4S)-3-amino-5-(3-chlorophenyl)-4-(3,5-dichlorophenoxy)-2-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H](c1ccccc1)C(N)[C@H](Cc1cccc(Cl)c1)Oc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C32H31Cl3F5N3O4/c1-17(2)27(28(44)32(39,40)30(46)42-16-31(36,37)38)43-29(45)25(19-8-4-3-5-9-19)26(41)24(12-18-7-6-10-20(33)11-18)47-23-14-21(34)13-22(35)15-23/h3-11,13-15,17,24-27H,12,16,41H2,1-2H3,(H,42,46)(H,43,45)/t24-,25-,26?,27-/m0/s1
• InChIKey: PJNFVDZLWQFMIQ-DUNLCCOXSA-N
• XLogP: 6.77
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.97
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (4S)-4-[[(2S,4S)-3-amino-5-(3-chlorophenyl)-4-(3,5-dichlorophenoxy)-2-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 166728473) is (4S)-4-[[(2S,4S)-3-amino-5-(3-chlorophenyl)-4-(3,5-dichlorophenoxy)-2-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

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

The canonical SMILES for (4S)-4-[[(2S,4S)-3-amino-5-(3-chlorophenyl)-4-(3,5-dichlorophenoxy)-2-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is CC(C)[C@H](NC(=O)[C@@H](c1ccccc1)C(N)[C@H](Cc1cccc(Cl)c1)Oc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)C(=O)NCC(F)(F)F.

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

The InChIKey is PJNFVDZLWQFMIQ-DUNLCCOXSA-N. The full InChI is InChI=1S/C32H31Cl3F5N3O4/c1-17(2)27(28(44)32(39,40)30(46)42-16-31(36,37)38)43-29(45)25(19-8-4-3-5-9-19)26(41)24(12-18-7-6-10-20(33)11-18)47-23-14-21(34)13-22(35)15-23/h3-11,13-15,17,24-27H,12,16,41H2,1-2H3,(H,42,46)(H,43,45)/t24-,25-,26?,27-/m0/s1.

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

(4S)-4-[[(2S,4S)-3-amino-5-(3-chlorophenyl)-4-(3,5-dichlorophenoxy)-2-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 722.97 g/mol, XLogP of 6.77, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S,4S)-3-amino-5-(3-chlorophenyl)-4-(3,5-dichlorophenoxy)-2-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 166728473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).