(4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

C35H31ClF5N5O6 — CID 155544788

About (4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

(4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 155544788) has the molecular formula C35H31ClF5N5O6 and a molecular weight of 748.11 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)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-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• PubChem CID: 155544788
• Molecular Formula: C35H31ClF5N5O6
• Molecular Weight: 748.11 g/mol
• Exact Mass: 747.19
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• SMILES: COc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(C#N)c2)Oc2cc(Cl)cc(C#N)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C35H31ClF5N5O6/c1-19(2)28(30(47)35(40,41)33(50)44-18-34(37,38)39)45-32(49)29(23-7-9-25(51-3)10-8-23)46-31(48)27(14-20-5-4-6-21(11-20)16-42)52-26-13-22(17-43)12-24(36)15-26/h4-13,15,19,27-29H,14,18H2,1-3H3,(H,44,50)(H,45,49)(H,46,48)/t27-,28+,29+/m1/s1
• InChIKey: OQBVFNUVHHGDOQ-ULNSLHSMSA-N
• XLogP: 4.96
• TPSA: 170.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.11
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)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-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 155544788) is (4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)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-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)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-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is COc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(C#N)c2)Oc2cc(Cl)cc(C#N)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

The InChIKey is OQBVFNUVHHGDOQ-ULNSLHSMSA-N. The full InChI is InChI=1S/C35H31ClF5N5O6/c1-19(2)28(30(47)35(40,41)33(50)44-18-34(37,38)39)45-32(49)29(23-7-9-25(51-3)10-8-23)46-31(48)27(14-20-5-4-6-21(11-20)16-42)52-26-13-22(17-43)12-24(36)15-26/h4-13,15,19,27-29H,14,18H2,1-3H3,(H,44,50)(H,45,49)(H,46,48)/t27-,28+,29+/m1/s1.

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

(4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)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 748.11 g/mol, XLogP of 4.96, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)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 155544788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).