(2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide

C36H37Cl2F5N4O8S — CID 134283983

IUPAC(2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@@H](Cc3cccc(Cl)c3)Oc3cncc(Cl)c3)C2)cc1
InChIInChI=1S/C36H37Cl2F5N4O8S/c1-20(2)30(31(48)36(42,43)34(51)45-19-35(39,40)41)46-32(49)28-14-27(56(52,53)18-21-7-9-25(54-3)10-8-21)17-47(28)33(50)29(12-22-5-4-6-23(37)11-22)55-26-13-24(38)15-44-16-26/h4-11,13,15-16,20,27-30H,12,14,17-19H2,1-3H3,(H,45,51)(H,46,49)/t27-,28+,29-,30+/m1/s1
InChIKeyBBLXTIDJFIDNOL-ATIZSFMBSA-N
MW851.67 g/mol
LogP5.00
Rot. Bonds16

About (2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide

(2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide (PubChem CID 134283983) has the molecular formula C36H37Cl2F5N4O8S and a molecular weight of 851.67 g/mol. Its IUPAC name is (2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
PubChem CID134283983
Molecular FormulaC36H37Cl2F5N4O8S
Molecular Weight851.67 g/mol
Exact Mass850.16
IUPAC Name(2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@@H](Cc3cccc(Cl)c3)Oc3cncc(Cl)c3)C2)cc1
InChIInChI=1S/C36H37Cl2F5N4O8S/c1-20(2)30(31(48)36(42,43)34(51)45-19-35(39,40)41)46-32(49)28-14-27(56(52,53)18-21-7-9-25(54-3)10-8-21)17-47(28)33(50)29(12-22-5-4-6-23(37)11-22)55-26-13-24(38)15-44-16-26/h4-11,13,15-16,20,27-30H,12,14,17-19H2,1-3H3,(H,45,51)(H,46,49)/t27-,28+,29-,30+/m1/s1
InChIKeyBBLXTIDJFIDNOL-ATIZSFMBSA-N
XLogP5.00
TPSA161.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500851.67
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide (CID 134283983) is (2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide is COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@@H](Cc3cccc(Cl)c3)Oc3cncc(Cl)c3)C2)cc1.
What is the InChIKey of (2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is BBLXTIDJFIDNOL-ATIZSFMBSA-N. The full InChI is InChI=1S/C36H37Cl2F5N4O8S/c1-20(2)30(31(48)36(42,43)34(51)45-19-35(39,40)41)46-32(49)28-14-27(56(52,53)18-21-7-9-25(54-3)10-8-21)17-47(28)33(50)29(12-22-5-4-6-23(37)11-22)55-26-13-24(38)15-44-16-26/h4-11,13,15-16,20,27-30H,12,14,17-19H2,1-3H3,(H,45,51)(H,46,49)/t27-,28+,29-,30+/m1/s1.
What are the key properties of (2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
(2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 851.67 g/mol, XLogP of 5.00, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-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]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134283983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).