(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

C35H35Cl2F5N4O7S — CID 134284218

IUPAC(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
SMILESCC(C)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)Cc2ccccc2)CN1C(=O)[C@@H](Cc1cccc(Cl)c1)Oc1cncc(Cl)c1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C35H35Cl2F5N4O7S/c1-20(2)29(30(47)35(41,42)33(50)44-19-34(38,39)40)45-31(48)27-14-26(54(51,52)18-21-7-4-3-5-8-21)17-46(27)32(49)28(12-22-9-6-10-23(36)11-22)53-25-13-24(37)15-43-16-25/h3-11,13,15-16,20,26-29H,12,14,17-19H2,1-2H3,(H,44,50)(H,45,48)/t26-,27+,28-,29+/m1/s1
InChIKeyHQXNYFUHEKKJFU-AIQXTLEGSA-N
MW821.65 g/mol
LogP4.99
Rot. Bonds15

About (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

(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 (PubChem CID 134284218) has the molecular formula C35H35Cl2F5N4O7S and a molecular weight of 821.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134284218
Molecular FormulaC35H35Cl2F5N4O7S
Molecular Weight821.65 g/mol
Exact Mass820.15
IUPAC Name(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
SMILESCC(C)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)Cc2ccccc2)CN1C(=O)[C@@H](Cc1cccc(Cl)c1)Oc1cncc(Cl)c1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C35H35Cl2F5N4O7S/c1-20(2)29(30(47)35(41,42)33(50)44-19-34(38,39)40)45-31(48)27-14-26(54(51,52)18-21-7-4-3-5-8-21)17-46(27)32(49)28(12-22-9-6-10-23(36)11-22)53-25-13-24(37)15-43-16-25/h3-11,13,15-16,20,26-29H,12,14,17-19H2,1-2H3,(H,44,50)(H,45,48)/t26-,27+,28-,29+/m1/s1
InChIKeyHQXNYFUHEKKJFU-AIQXTLEGSA-N
XLogP4.99
TPSA151.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500821.65
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)Cc2ccccc2)CN1C(=O)[C@@H](Cc1cccc(Cl)c1)Oc1cncc(Cl)c1)C(=O)C(F)(F)C(=O)NCC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is HQXNYFUHEKKJFU-AIQXTLEGSA-N. The full InChI is InChI=1S/C35H35Cl2F5N4O7S/c1-20(2)29(30(47)35(41,42)33(50)44-19-34(38,39)40)45-31(48)27-14-26(54(51,52)18-21-7-4-3-5-8-21)17-46(27)32(49)28(12-22-9-6-10-23(36)11-22)53-25-13-24(37)15-43-16-25/h3-11,13,15-16,20,26-29H,12,14,17-19H2,1-2H3,(H,44,50)(H,45,48)/t26-,27+,28-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 821.65 g/mol, XLogP of 4.99, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134284218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).