(2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide

C35H45F3N8O9S — CID 146206346

IUPAC(2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCOCC2)N(C(=O)/C(CC2CCCCC2)=N\C(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)cc2)C1
InChIInChI=1S/C35H45F3N8O9S/c1-33(2,52)27-18-40-44-46(27)23-17-26(31(50)43-34(28(47)29(39)48)12-14-55-15-13-34)45(19-23)32(51)25(16-21-6-4-3-5-7-21)42-30(49)22-8-10-24(11-9-22)56(53,54)41-20-35(36,37)38/h8-11,18,21,23,26,41,52H,3-7,12-17,19-20H2,1-2H3,(H2,39,48)(H,43,50)/b42-25-/t23-,26-/m0/s1
InChIKeyVSCQZPGBFCUBTN-KOTLXJSUSA-N
MW810.85 g/mol
LogP1.46
Rot. Bonds13

About (2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 146206346) has the molecular formula C35H45F3N8O9S and a molecular weight of 810.85 g/mol. Its IUPAC name is (2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
PubChem CID146206346
Molecular FormulaC35H45F3N8O9S
Molecular Weight810.85 g/mol
Exact Mass810.30
IUPAC Name(2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCOCC2)N(C(=O)/C(CC2CCCCC2)=N\C(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)cc2)C1
InChIInChI=1S/C35H45F3N8O9S/c1-33(2,52)27-18-40-44-46(27)23-17-26(31(50)43-34(28(47)29(39)48)12-14-55-15-13-34)45(19-23)32(51)25(16-21-6-4-3-5-7-21)42-30(49)22-8-10-24(11-9-22)56(53,54)41-20-35(36,37)38/h8-11,18,21,23,26,41,52H,3-7,12-17,19-20H2,1-2H3,(H2,39,48)(H,43,50)/b42-25-/t23-,26-/m0/s1
InChIKeyVSCQZPGBFCUBTN-KOTLXJSUSA-N
XLogP1.46
TPSA245.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.85
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (CID 146206346) is (2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCOCC2)N(C(=O)/C(CC2CCCCC2)=N\C(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)cc2)C1.
What is the InChIKey of (2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is VSCQZPGBFCUBTN-KOTLXJSUSA-N. The full InChI is InChI=1S/C35H45F3N8O9S/c1-33(2,52)27-18-40-44-46(27)23-17-26(31(50)43-34(28(47)29(39)48)12-14-55-15-13-34)45(19-23)32(51)25(16-21-6-4-3-5-7-21)42-30(49)22-8-10-24(11-9-22)56(53,54)41-20-35(36,37)38/h8-11,18,21,23,26,41,52H,3-7,12-17,19-20H2,1-2H3,(H2,39,48)(H,43,50)/b42-25-/t23-,26-/m0/s1.
What are the key properties of (2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 810.85 g/mol, XLogP of 1.46, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146206346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).