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

C33H29Cl2F5N4O5 — CID 138618649

IUPAC(4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1cccc(Cl)c1)Oc1cc(Cl)cc(C#N)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C33H29Cl2F5N4O5/c1-18(2)26(28(45)33(39,40)31(48)42-17-32(36,37)38)43-30(47)27(21-8-4-3-5-9-21)44-29(46)25(14-19-7-6-10-22(34)11-19)49-24-13-20(16-41)12-23(35)15-24/h3-13,15,18,25-27H,14,17H2,1-2H3,(H,42,48)(H,43,47)(H,44,46)/t25-,26+,27+/m1/s1
InChIKeyVKUPNFSRVTWCND-PVHODMMVSA-N
MW727.51 g/mol
LogP5.74
Rot. Bonds14

About (4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]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-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 138618649) has the molecular formula C33H29Cl2F5N4O5 and a molecular weight of 727.51 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]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-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
PubChem CID138618649
Molecular FormulaC33H29Cl2F5N4O5
Molecular Weight727.51 g/mol
Exact Mass726.14
IUPAC Name(4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1cccc(Cl)c1)Oc1cc(Cl)cc(C#N)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C33H29Cl2F5N4O5/c1-18(2)26(28(45)33(39,40)31(48)42-17-32(36,37)38)43-30(47)27(21-8-4-3-5-9-21)44-29(46)25(14-19-7-6-10-22(34)11-19)49-24-13-20(16-41)12-23(35)15-24/h3-13,15,18,25-27H,14,17H2,1-2H3,(H,42,48)(H,43,47)(H,44,46)/t25-,26+,27+/m1/s1
InChIKeyVKUPNFSRVTWCND-PVHODMMVSA-N
XLogP5.74
TPSA137.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.51
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]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-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 138618649) is (4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]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-chlorophenyl)propanoyl]amino]-2-phenylacetyl]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-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1cccc(Cl)c1)Oc1cc(Cl)cc(C#N)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The InChIKey is VKUPNFSRVTWCND-PVHODMMVSA-N. The full InChI is InChI=1S/C33H29Cl2F5N4O5/c1-18(2)26(28(45)33(39,40)31(48)42-17-32(36,37)38)43-30(47)27(21-8-4-3-5-9-21)44-29(46)25(14-19-7-6-10-22(34)11-19)49-24-13-20(16-41)12-23(35)15-24/h3-13,15,18,25-27H,14,17H2,1-2H3,(H,42,48)(H,43,47)(H,44,46)/t25-,26+,27+/m1/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]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-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 727.51 g/mol, XLogP of 5.74, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 138618649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).