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

C35H47F2N7O9S — CID 153443872

IUPAC1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(O)c1cnnn1C1CC(C(=O)NC2(C(=O)C(N)=O)CCOCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)CC(F)F)cc2)C1
InChIInChI=1S/C35H47F2N7O9S/c1-34(2,50)27-18-39-42-44(27)23-17-26(32(48)41-35(29(45)30(38)46)12-14-53-15-13-35)43(19-23)33(49)25(16-21-6-4-3-5-7-21)40-31(47)22-8-10-24(11-9-22)54(51,52)20-28(36)37/h8-11,18,21,23,25-26,28,50H,3-7,12-17,19-20H2,1-2H3,(H2,38,46)(H,40,47)(H,41,48)/t23?,25-,26?/m1/s1
InChIKeyMWYDZIPRTFSXMI-CNWYCCFASA-N
MW779.86 g/mol
LogP1.18
Rot. Bonds14

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

1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 153443872) has the molecular formula C35H47F2N7O9S and a molecular weight of 779.86 g/mol. Its IUPAC name is 1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
PubChem CID153443872
Molecular FormulaC35H47F2N7O9S
Molecular Weight779.86 g/mol
Exact Mass779.31
IUPAC Name1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(O)c1cnnn1C1CC(C(=O)NC2(C(=O)C(N)=O)CCOCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)CC(F)F)cc2)C1
InChIInChI=1S/C35H47F2N7O9S/c1-34(2,50)27-18-39-42-44(27)23-17-26(32(48)41-35(29(45)30(38)46)12-14-53-15-13-35)43(19-23)33(49)25(16-21-6-4-3-5-7-21)40-31(47)22-8-10-24(11-9-22)54(51,52)20-28(36)37/h8-11,18,21,23,25-26,28,50H,3-7,12-17,19-20H2,1-2H3,(H2,38,46)(H,40,47)(H,41,48)/t23?,25-,26?/m1/s1
InChIKeyMWYDZIPRTFSXMI-CNWYCCFASA-N
XLogP1.18
TPSA232.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.86
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S,4S)-1-[3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
CID 146192396
1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
CID 153443951
(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
CID 146192124
1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
CID 153443978
1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
CID 153443984
N-[3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyloxan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazo[1,2-a]pyridine-6-carboxamide
CID 146192097
1-[(2R)-3-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
CID 153443948
(2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
CID 146192278
(2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 146192085
(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-[(4R)-4-oxamoyloxepan-4-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 175757792
(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 170164286

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (CID 153443872) is 1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is CC(C)(O)c1cnnn1C1CC(C(=O)NC2(C(=O)C(N)=O)CCOCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)CC(F)F)cc2)C1.
What is the InChIKey of 1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is MWYDZIPRTFSXMI-CNWYCCFASA-N. The full InChI is InChI=1S/C35H47F2N7O9S/c1-34(2,50)27-18-39-42-44(27)23-17-26(32(48)41-35(29(45)30(38)46)12-14-53-15-13-35)43(19-23)33(49)25(16-21-6-4-3-5-7-21)40-31(47)22-8-10-24(11-9-22)54(51,52)20-28(36)37/h8-11,18,21,23,25-26,28,50H,3-7,12-17,19-20H2,1-2H3,(H2,38,46)(H,40,47)(H,41,48)/t23?,25-,26?/m1/s1.
What are the key properties of 1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 779.86 g/mol, XLogP of 1.18, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 153443872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).