(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide

C35H47F2N7O9S — CID 146206424

IUPAC(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCOCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)C1
InChIInChI=1S/C35H47F2N7O9S/c1-34(2,50)27-19-39-42-44(27)23-18-26(31(48)41-35(28(45)29(38)46)13-6-15-53-16-14-35)43(20-23)32(49)25(17-21-7-4-3-5-8-21)40-30(47)22-9-11-24(12-10-22)54(51,52)33(36)37/h9-12,19,21,23,25-26,33,50H,3-8,13-18,20H2,1-2H3,(H2,38,46)(H,40,47)(H,41,48)/t23-,25+,26-,35?/m0/s1
InChIKeyBWVNWJLRWYQCNL-AQYVGSQZSA-N
MW779.86 g/mol
LogP1.52
Rot. Bonds13

About (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 146206424) has the molecular formula C35H47F2N7O9S and a molecular weight of 779.86 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide
PubChem CID146206424
Molecular FormulaC35H47F2N7O9S
Molecular Weight779.86 g/mol
Exact Mass779.31
IUPAC Name(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCOCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)C1
InChIInChI=1S/C35H47F2N7O9S/c1-34(2,50)27-19-39-42-44(27)23-18-26(31(48)41-35(28(45)29(38)46)13-6-15-53-16-14-35)43(20-23)32(49)25(17-21-7-4-3-5-8-21)40-30(47)22-9-11-24(12-10-22)54(51,52)33(36)37/h9-12,19,21,23,25-26,33,50H,3-8,13-18,20H2,1-2H3,(H2,38,46)(H,40,47)(H,41,48)/t23-,25+,26-,35?/m0/s1
InChIKeyBWVNWJLRWYQCNL-AQYVGSQZSA-N
XLogP1.52
TPSA232.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.86
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide (CID 146206424) is (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCOCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)C1.
What is the InChIKey of (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is BWVNWJLRWYQCNL-AQYVGSQZSA-N. The full InChI is InChI=1S/C35H47F2N7O9S/c1-34(2,50)27-19-39-42-44(27)23-18-26(31(48)41-35(28(45)29(38)46)13-6-15-53-16-14-35)43(20-23)32(49)25(17-21-7-4-3-5-8-21)40-30(47)22-9-11-24(12-10-22)54(51,52)33(36)37/h9-12,19,21,23,25-26,33,50H,3-8,13-18,20H2,1-2H3,(H2,38,46)(H,40,47)(H,41,48)/t23-,25+,26-,35?/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 779.86 g/mol, XLogP of 1.52, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146206424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).