(4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

C36H32ClF5N4O6 — CID 134200004

About (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

(4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 134200004) has the molecular formula C36H32ClF5N4O6 and a molecular weight of 747.12 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• PubChem CID: 134200004
• Molecular Formula: C36H32ClF5N4O6
• Molecular Weight: 747.12 g/mol
• Exact Mass: 746.19
• IUPAC Name: (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• SMILES: C#Cc1cc(C#N)cc(OC(Cc2cccc(Cl)c2)C(=O)N[C@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)c2ccc(OC)cc2)c1
• InChI: InChI=1S/C36H32ClF5N4O6/c1-5-21-13-23(18-43)16-27(15-21)52-28(17-22-7-6-8-25(37)14-22)32(48)46-30(24-9-11-26(51-4)12-10-24)33(49)45-29(20(2)3)31(47)36(41,42)34(50)44-19-35(38,39)40/h1,6-16,20,28-30H,17,19H2,2-4H3,(H,44,50)(H,45,49)(H,46,48)/t28?,29-,30-/m0/s1
• InChIKey: WEIIENOWAUPINR-WYMOGZRNSA-N
• XLogP: 5.07
• TPSA: 146.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.12
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

The IUPAC name of (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 134200004) is (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

The canonical SMILES for (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is C#Cc1cc(C#N)cc(OC(Cc2cccc(Cl)c2)C(=O)N[C@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)c2ccc(OC)cc2)c1.

What is the InChIKey of (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

The InChIKey is WEIIENOWAUPINR-WYMOGZRNSA-N. The full InChI is InChI=1S/C36H32ClF5N4O6/c1-5-21-13-23(18-43)16-27(15-21)52-28(17-22-7-6-8-25(37)14-22)32(48)46-30(24-9-11-26(51-4)12-10-24)33(49)45-29(20(2)3)31(47)36(41,42)34(50)44-19-35(38,39)40/h1,6-16,20,28-30H,17,19H2,2-4H3,(H,44,50)(H,45,49)(H,46,48)/t28?,29-,30-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

(4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 747.12 g/mol, XLogP of 5.07, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 134200004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).