ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate

C28H35ClF3NO4S — CID 58022560

IUPACethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate
SMILESCCC[C@](CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C28H35ClF3NO4S/c1-6-15-27(24(34)36-7-2,33-25(35)37-26(3,4)5)16-9-10-19-13-14-22(18-23(19)29)38-21-12-8-11-20(17-21)28(30,31)32/h8,11-14,17-18H,6-7,9-10,15-16H2,1-5H3,(H,33,35)/t27-/m1/s1
InChIKeyUDJTVEICWGZLFD-HHHXNRCGSA-N
MW574.11 g/mol
LogP8.46
Rot. Bonds11

About ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate

ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate (PubChem CID 58022560) has the molecular formula C28H35ClF3NO4S and a molecular weight of 574.11 g/mol. Its IUPAC name is ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate.

Molecular Properties

Compound Nameethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate
PubChem CID58022560
Molecular FormulaC28H35ClF3NO4S
Molecular Weight574.11 g/mol
Exact Mass573.19
IUPAC Nameethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate
SMILESCCC[C@](CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C28H35ClF3NO4S/c1-6-15-27(24(34)36-7-2,33-25(35)37-26(3,4)5)16-9-10-19-13-14-22(18-23(19)29)38-21-12-8-11-20(17-21)28(30,31)32/h8,11-14,17-18H,6-7,9-10,15-16H2,1-5H3,(H,33,35)/t27-/m1/s1
InChIKeyUDJTVEICWGZLFD-HHHXNRCGSA-N
XLogP8.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.11
LogP ≤ 58.46
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-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate?
The IUPAC name of ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate (CID 58022560) is ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate.
What is the SMILES notation for ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate?
The canonical SMILES for ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate is CCC[C@](CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate?
The InChIKey is UDJTVEICWGZLFD-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H35ClF3NO4S/c1-6-15-27(24(34)36-7-2,33-25(35)37-26(3,4)5)16-9-10-19-13-14-22(18-23(19)29)38-21-12-8-11-20(17-21)28(30,31)32/h8,11-14,17-18H,6-7,9-10,15-16H2,1-5H3,(H,33,35)/t27-/m1/s1.
What are the key properties of ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate?
ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate has a molecular weight of 574.11 g/mol, XLogP of 8.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoate is sourced from PubChem (CID 58022560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).