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[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride

C25H31ClF3N3O6S — CID 67224961

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride
SMILESCl.N[C@@H](CO)C(=O)OC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H30F3N3O6S.ClH/c26-25(27,28)18-8-12-20(13-9-18)38(35,36)31-19-10-6-17(7-11-19)23(33)30-22(16-4-2-1-3-5-16)15-37-24(34)21(29)14-32;/h1-5,8-9,12-13,17,19,21-22,31-32H,6-7,10-11,14-15,29H2,(H,30,33);1H/t17?,19?,21-,22+;/m0./s1
InChIKeyZLPSYYSCALEYSC-HHQWMKDWSA-N
MW594.05 g/mol
LogP2.68
Rot. Bonds10

About [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride

[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride (PubChem CID 67224961) has the molecular formula C25H31ClF3N3O6S and a molecular weight of 594.05 g/mol. Its IUPAC name is [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride.

Molecular Properties

Compound Name[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride
PubChem CID67224961
Molecular FormulaC25H31ClF3N3O6S
Molecular Weight594.05 g/mol
Exact Mass593.16
IUPAC Name[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride
SMILESCl.N[C@@H](CO)C(=O)OC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H30F3N3O6S.ClH/c26-25(27,28)18-8-12-20(13-9-18)38(35,36)31-19-10-6-17(7-11-19)23(33)30-22(16-4-2-1-3-5-16)15-37-24(34)21(29)14-32;/h1-5,8-9,12-13,17,19,21-22,31-32H,6-7,10-11,14-15,29H2,(H,30,33);1H/t17?,19?,21-,22+;/m0./s1
InChIKeyZLPSYYSCALEYSC-HHQWMKDWSA-N
XLogP2.68
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.05
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride?
The IUPAC name of [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride (CID 67224961) is [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride.
What is the SMILES notation for [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride?
The canonical SMILES for [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride is Cl.N[C@@H](CO)C(=O)OC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1.
What is the InChIKey of [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride?
The InChIKey is ZLPSYYSCALEYSC-HHQWMKDWSA-N. The full InChI is InChI=1S/C25H30F3N3O6S.ClH/c26-25(27,28)18-8-12-20(13-9-18)38(35,36)31-19-10-6-17(7-11-19)23(33)30-22(16-4-2-1-3-5-16)15-37-24(34)21(29)14-32;/h1-5,8-9,12-13,17,19,21-22,31-32H,6-7,10-11,14-15,29H2,(H,30,33);1H/t17?,19?,21-,22+;/m0./s1.
What are the key properties of [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride?
[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride has a molecular weight of 594.05 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride is sourced from PubChem (CID 67224961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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