(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide

C35H49F3N8O7 — CID 146206355

IUPAC(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
SMILESC=C/C(=C\C=C(/C)NC(=O)N[C@H](CC1CCCCC1)C(=O)N1C[C@@H](n2nncc2C(C)(C)O)C[C@H]1C(=O)NC1(C(=O)C(N)=O)CCOCC1)C(F)(F)F
InChIInChI=1S/C35H49F3N8O7/c1-5-23(35(36,37)38)12-11-21(2)41-32(51)42-25(17-22-9-7-6-8-10-22)31(50)45-20-24(46-27(19-40-44-46)33(3,4)52)18-26(45)30(49)43-34(28(47)29(39)48)13-15-53-16-14-34/h5,11-12,19,22,24-26,52H,1,6-10,13-18,20H2,2-4H3,(H2,39,48)(H,43,49)(H2,41,42,51)/b21-11+,23-12+/t24-,25+,26-/m0/s1
InChIKeyHUKAPGYKRDUVBE-MJBINAQRSA-N
MW750.82 g/mol
LogP2.58
Rot. Bonds13

About (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 146206355) has the molecular formula C35H49F3N8O7 and a molecular weight of 750.82 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
PubChem CID146206355
Molecular FormulaC35H49F3N8O7
Molecular Weight750.82 g/mol
Exact Mass750.37
IUPAC Name(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
SMILESC=C/C(=C\C=C(/C)NC(=O)N[C@H](CC1CCCCC1)C(=O)N1C[C@@H](n2nncc2C(C)(C)O)C[C@H]1C(=O)NC1(C(=O)C(N)=O)CCOCC1)C(F)(F)F
InChIInChI=1S/C35H49F3N8O7/c1-5-23(35(36,37)38)12-11-21(2)41-32(51)42-25(17-22-9-7-6-8-10-22)31(50)45-20-24(46-27(19-40-44-46)33(3,4)52)18-26(45)30(49)43-34(28(47)29(39)48)13-15-53-16-14-34/h5,11-12,19,22,24-26,52H,1,6-10,13-18,20H2,2-4H3,(H2,39,48)(H,43,49)(H2,41,42,51)/b21-11+,23-12+/t24-,25+,26-/m0/s1
InChIKeyHUKAPGYKRDUVBE-MJBINAQRSA-N
XLogP2.58
TPSA210.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.82
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (CID 146206355) is (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-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-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is C=C/C(=C\C=C(/C)NC(=O)N[C@H](CC1CCCCC1)C(=O)N1C[C@@H](n2nncc2C(C)(C)O)C[C@H]1C(=O)NC1(C(=O)C(N)=O)CCOCC1)C(F)(F)F.
What is the InChIKey of (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is HUKAPGYKRDUVBE-MJBINAQRSA-N. The full InChI is InChI=1S/C35H49F3N8O7/c1-5-23(35(36,37)38)12-11-21(2)41-32(51)42-25(17-22-9-7-6-8-10-22)31(50)45-20-24(46-27(19-40-44-46)33(3,4)52)18-26(45)30(49)43-34(28(47)29(39)48)13-15-53-16-14-34/h5,11-12,19,22,24-26,52H,1,6-10,13-18,20H2,2-4H3,(H2,39,48)(H,43,49)(H2,41,42,51)/b21-11+,23-12+/t24-,25+,26-/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 750.82 g/mol, XLogP of 2.58, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-3-cyclohexyl-2-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]carbamoylamino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146206355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).