[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate

C31H38F3NO7S — CID 58292034

IUPAC[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
SMILESCOC(=O)N[C@H](C(=O)OC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1)C(C)C
InChIInChI=1S/C31H38F3NO7S/c1-20(2)28(35-30(38)41-3)29(37)42-18-24(22-7-5-4-6-8-22)17-27(36)23-11-9-21(10-12-23)19-43(39,40)26-15-13-25(14-16-26)31(32,33)34/h4-8,13-16,20-21,23-24,28H,9-12,17-19H2,1-3H3,(H,35,38)/t21?,23?,24-,28+/m1/s1
InChIKeyNNAQSDKFVLJKTB-XRIKYCCWSA-N
MW625.71 g/mol
LogP5.95
Rot. Bonds12

About [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate

[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate (PubChem CID 58292034) has the molecular formula C31H38F3NO7S and a molecular weight of 625.71 g/mol. Its IUPAC name is [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
PubChem CID58292034
Molecular FormulaC31H38F3NO7S
Molecular Weight625.71 g/mol
Exact Mass625.23
IUPAC Name[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
SMILESCOC(=O)N[C@H](C(=O)OC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1)C(C)C
InChIInChI=1S/C31H38F3NO7S/c1-20(2)28(35-30(38)41-3)29(37)42-18-24(22-7-5-4-6-8-22)17-27(36)23-11-9-21(10-12-23)19-43(39,40)26-15-13-25(14-16-26)31(32,33)34/h4-8,13-16,20-21,23-24,28H,9-12,17-19H2,1-3H3,(H,35,38)/t21?,23?,24-,28+/m1/s1
InChIKeyNNAQSDKFVLJKTB-XRIKYCCWSA-N
XLogP5.95
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate?
The IUPAC name of [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate (CID 58292034) is [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate.
What is the SMILES notation for [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate?
The canonical SMILES for [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate is COC(=O)N[C@H](C(=O)OC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1)C(C)C.
What is the InChIKey of [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate?
The InChIKey is NNAQSDKFVLJKTB-XRIKYCCWSA-N. The full InChI is InChI=1S/C31H38F3NO7S/c1-20(2)28(35-30(38)41-3)29(37)42-18-24(22-7-5-4-6-8-22)17-27(36)23-11-9-21(10-12-23)19-43(39,40)26-15-13-25(14-16-26)31(32,33)34/h4-8,13-16,20-21,23-24,28H,9-12,17-19H2,1-3H3,(H,35,38)/t21?,23?,24-,28+/m1/s1.
What are the key properties of [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate?
[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate has a molecular weight of 625.71 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 58292034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).