tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane

C35H42F3NO6S — CID 143940246

IUPACtert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane
SMILESCC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCCc3c(OCC(=O)OC(C)(C)C)cccc32)c1.CCC
InChIInChI=1S/C32H34F3NO6S.C3H8/c1-21(37)23-16-24(32(33,34)35)18-25(17-23)43(39,40)36(19-22-10-6-5-7-11-22)28-14-8-13-27-26(28)12-9-15-29(27)41-20-30(38)42-31(2,3)4;1-3-2/h5-7,9-12,15-18,28H,8,13-14,19-20H2,1-4H3;3H2,1-2H3/t28-;/m1./s1
InChIKeyBVUVOEFDJJCNKA-LNLSOMNWSA-N
MW661.78 g/mol
LogP8.31
Rot. Bonds9

About tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane

tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane (PubChem CID 143940246) has the molecular formula C35H42F3NO6S and a molecular weight of 661.78 g/mol. Its IUPAC name is tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane.

Molecular Properties

Compound Nametert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane
PubChem CID143940246
Molecular FormulaC35H42F3NO6S
Molecular Weight661.78 g/mol
Exact Mass661.27
IUPAC Nametert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane
SMILESCC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCCc3c(OCC(=O)OC(C)(C)C)cccc32)c1.CCC
InChIInChI=1S/C32H34F3NO6S.C3H8/c1-21(37)23-16-24(32(33,34)35)18-25(17-23)43(39,40)36(19-22-10-6-5-7-11-22)28-14-8-13-27-26(28)12-9-15-29(27)41-20-30(38)42-31(2,3)4;1-3-2/h5-7,9-12,15-18,28H,8,13-14,19-20H2,1-4H3;3H2,1-2H3/t28-;/m1./s1
InChIKeyBVUVOEFDJJCNKA-LNLSOMNWSA-N
XLogP8.31
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane?
The IUPAC name of tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane (CID 143940246) is tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane.
What is the SMILES notation for tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane?
The canonical SMILES for tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane is CC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCCc3c(OCC(=O)OC(C)(C)C)cccc32)c1.CCC.
What is the InChIKey of tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane?
The InChIKey is BVUVOEFDJJCNKA-LNLSOMNWSA-N. The full InChI is InChI=1S/C32H34F3NO6S.C3H8/c1-21(37)23-16-24(32(33,34)35)18-25(17-23)43(39,40)36(19-22-10-6-5-7-11-22)28-14-8-13-27-26(28)12-9-15-29(27)41-20-30(38)42-31(2,3)4;1-3-2/h5-7,9-12,15-18,28H,8,13-14,19-20H2,1-4H3;3H2,1-2H3/t28-;/m1./s1.
What are the key properties of tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane?
tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane has a molecular weight of 661.78 g/mol, XLogP of 8.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane is sourced from PubChem (CID 143940246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).