ethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C26H31F4NO4S — CID 58022597

IUPACethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)[C@@](C)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H31F4NO4S/c1-6-34-22(32)25(5,31-23(33)35-24(2,3)4)14-8-9-17-12-13-20(16-21(17)27)36-19-11-7-10-18(15-19)26(28,29)30/h7,10-13,15-16H,6,8-9,14H2,1-5H3,(H,31,33)/t25-/m1/s1
InChIKeyPBXPSSCJVRENKT-RUZDIDTESA-N
MW529.60 g/mol
LogP7.16
Rot. Bonds9

About ethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

ethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 58022597) has the molecular formula C26H31F4NO4S and a molecular weight of 529.60 g/mol. Its IUPAC name is ethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nameethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID58022597
Molecular FormulaC26H31F4NO4S
Molecular Weight529.60 g/mol
Exact Mass529.19
IUPAC Nameethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)[C@@](C)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H31F4NO4S/c1-6-34-22(32)25(5,31-23(33)35-24(2,3)4)14-8-9-17-12-13-20(16-21(17)27)36-19-11-7-10-18(15-19)26(28,29)30/h7,10-13,15-16H,6,8-9,14H2,1-5H3,(H,31,33)/t25-/m1/s1
InChIKeyPBXPSSCJVRENKT-RUZDIDTESA-N
XLogP7.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of ethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 58022597) is ethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for ethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for ethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCOC(=O)[C@@](C)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is PBXPSSCJVRENKT-RUZDIDTESA-N. The full InChI is InChI=1S/C26H31F4NO4S/c1-6-34-22(32)25(5,31-23(33)35-24(2,3)4)14-8-9-17-12-13-20(16-21(17)27)36-19-11-7-10-18(15-19)26(28,29)30/h7,10-13,15-16H,6,8-9,14H2,1-5H3,(H,31,33)/t25-/m1/s1.
What are the key properties of ethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
ethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 529.60 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 58022597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).