methyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate

C26H31F3N2O5S — CID 58292037

IUPACmethyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)C(C)(C)[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C26H31F3N2O5S/c1-25(2,24(33)36-3)22(17-7-5-4-6-8-17)30-23(32)18-9-13-20(14-10-18)31-37(34,35)21-15-11-19(12-16-21)26(27,28)29/h4-8,11-12,15-16,18,20,22,31H,9-10,13-14H2,1-3H3,(H,30,32)/t18?,20?,22-/m0/s1
InChIKeyWWJAONRXARQDGI-ZNIKRAEXSA-N
MW540.60 g/mol
LogP4.60
Rot. Bonds8

About methyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate

methyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate (PubChem CID 58292037) has the molecular formula C26H31F3N2O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is methyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate
PubChem CID58292037
Molecular FormulaC26H31F3N2O5S
Molecular Weight540.60 g/mol
Exact Mass540.19
IUPAC Namemethyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)C(C)(C)[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C26H31F3N2O5S/c1-25(2,24(33)36-3)22(17-7-5-4-6-8-17)30-23(32)18-9-13-20(14-10-18)31-37(34,35)21-15-11-19(12-16-21)26(27,28)29/h4-8,11-12,15-16,18,20,22,31H,9-10,13-14H2,1-3H3,(H,30,32)/t18?,20?,22-/m0/s1
InChIKeyWWJAONRXARQDGI-ZNIKRAEXSA-N
XLogP4.60
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate?
The IUPAC name of methyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate (CID 58292037) is methyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for methyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate is COC(=O)C(C)(C)[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1.
What is the InChIKey of methyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate?
The InChIKey is WWJAONRXARQDGI-ZNIKRAEXSA-N. The full InChI is InChI=1S/C26H31F3N2O5S/c1-25(2,24(33)36-3)22(17-7-5-4-6-8-17)30-23(32)18-9-13-20(14-10-18)31-37(34,35)21-15-11-19(12-16-21)26(27,28)29/h4-8,11-12,15-16,18,20,22,31H,9-10,13-14H2,1-3H3,(H,30,32)/t18?,20?,22-/m0/s1.
What are the key properties of methyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate?
methyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate has a molecular weight of 540.60 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 58292037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).