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

C32H31Cl2F5N4O6 — CID 138618622

IUPAC(4S)-4-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCOc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(Cl)c2)Oc2cncc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H31Cl2F5N4O6/c1-17(2)25(27(44)32(38,39)30(47)41-16-31(35,36)37)42-29(46)26(19-7-9-22(48-3)10-8-19)43-28(45)24(12-18-5-4-6-20(33)11-18)49-23-13-21(34)14-40-15-23/h4-11,13-15,17,24-26H,12,16H2,1-3H3,(H,41,47)(H,42,46)(H,43,45)/t24-,25+,26+/m1/s1
InChIKeyQCQWNCFMCFETME-ZNZIZOMTSA-N
MW733.52 g/mol
LogP5.27
Rot. Bonds15

About (4S)-4-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]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)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 138618622) has the molecular formula C32H31Cl2F5N4O6 and a molecular weight of 733.52 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]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)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
PubChem CID138618622
Molecular FormulaC32H31Cl2F5N4O6
Molecular Weight733.52 g/mol
Exact Mass732.15
IUPAC Name(4S)-4-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCOc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(Cl)c2)Oc2cncc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H31Cl2F5N4O6/c1-17(2)25(27(44)32(38,39)30(47)41-16-31(35,36)37)42-29(46)26(19-7-9-22(48-3)10-8-19)43-28(45)24(12-18-5-4-6-20(33)11-18)49-23-13-21(34)14-40-15-23/h4-11,13-15,17,24-26H,12,16H2,1-3H3,(H,41,47)(H,42,46)(H,43,45)/t24-,25+,26+/m1/s1
InChIKeyQCQWNCFMCFETME-ZNZIZOMTSA-N
XLogP5.27
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.52
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

US11001555, Example 12
CID 134283983
(2S,4R)-4-benzylsulfonyl-1-[(2R)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 134284218
picolinoyl-Phe(3-Cl)-nTyr(Me)-Gly(cBu)-Unk
CID 137364836
US9980929, Example 69
CID 122521896
US9980929, Example 73
CID 122521907
US9980929, Example 74
CID 122521908
US9980929, Example 76
CID 122521909
US9980929, Example 75
CID 122521910
US9980929, Example 71
CID 122521942
US9980929, Example 70
CID 122521944
US9980929, Example 72
CID 122521946
US10428108, Example 98
CID 122689587

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]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)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 138618622) is (4S)-4-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]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)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]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)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]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(Cl)c2)Oc2cncc(Cl)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)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The InChIKey is QCQWNCFMCFETME-ZNZIZOMTSA-N. The full InChI is InChI=1S/C32H31Cl2F5N4O6/c1-17(2)25(27(44)32(38,39)30(47)41-16-31(35,36)37)42-29(46)26(19-7-9-22(48-3)10-8-19)43-28(45)24(12-18-5-4-6-20(33)11-18)49-23-13-21(34)14-40-15-23/h4-11,13-15,17,24-26H,12,16H2,1-3H3,(H,41,47)(H,42,46)(H,43,45)/t24-,25+,26+/m1/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]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)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]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 733.52 g/mol, XLogP of 5.27, 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-[[(2R)-3-(3-chlorophenyl)-2-[(5-chloro-3-pyridinyl)oxy]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 138618622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).