(4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-3-[(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 122689587

IUPAC(4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-3-[(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)CC(Oc2cncc(Cl)c2)c2cccc(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)26(28(45)32(38,39)30(47)41-16-31(35,36)37)43-29(46)27(18-7-9-22(48-3)10-8-18)42-25(44)13-24(19-5-4-6-20(33)11-19)49-23-12-21(34)14-40-15-23/h4-12,14-15,17,24,26-27H,13,16H2,1-3H3,(H,41,47)(H,42,44)(H,43,46)/t24?,26-,27-/m0/s1
InChIKeyOYIWCARAWHDRDU-AXJMSPCVSA-N
MW733.52 g/mol
LogP5.79
Rot. Bonds15

About (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-3-[(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-[[3-(3-chlorophenyl)-3-[(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 122689587) has the molecular formula C32H31Cl2F5N4O6 and a molecular weight of 733.52 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-3-[(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-[[3-(3-chlorophenyl)-3-[(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 CID122689587
Molecular FormulaC32H31Cl2F5N4O6
Molecular Weight733.52 g/mol
Exact Mass732.15
IUPAC Name(4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-3-[(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)CC(Oc2cncc(Cl)c2)c2cccc(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)26(28(45)32(38,39)30(47)41-16-31(35,36)37)43-29(46)27(18-7-9-22(48-3)10-8-18)42-25(44)13-24(19-5-4-6-20(33)11-19)49-23-12-21(34)14-40-15-23/h4-12,14-15,17,24,26-27H,13,16H2,1-3H3,(H,41,47)(H,42,44)(H,43,46)/t24?,26-,27-/m0/s1
InChIKeyOYIWCARAWHDRDU-AXJMSPCVSA-N
XLogP5.79
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 ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-3-[(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-[[3-(3-chlorophenyl)-3-[(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 122689587) is (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-3-[(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-[[3-(3-chlorophenyl)-3-[(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-[[3-(3-chlorophenyl)-3-[(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)CC(Oc2cncc(Cl)c2)c2cccc(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-[[3-(3-chlorophenyl)-3-[(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 OYIWCARAWHDRDU-AXJMSPCVSA-N. The full InChI is InChI=1S/C32H31Cl2F5N4O6/c1-17(2)26(28(45)32(38,39)30(47)41-16-31(35,36)37)43-29(46)27(18-7-9-22(48-3)10-8-18)42-25(44)13-24(19-5-4-6-20(33)11-19)49-23-12-21(34)14-40-15-23/h4-12,14-15,17,24,26-27H,13,16H2,1-3H3,(H,41,47)(H,42,44)(H,43,46)/t24?,26-,27-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-3-[(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-[[3-(3-chlorophenyl)-3-[(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 5.79, 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)-3-[(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 122689587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).