[(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C35H40F3N3O7S2 — CID 68621532

IUPAC[(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2F)cc1)c1c(F)cccc1F
InChIInChI=1S/C35H40F3N3O7S2/c1-21(2)30(40-34(44)48-35(3,4)5)33(43)47-19-17-28(29-26(37)11-8-12-27(29)38)39-31(42)32-41(18-20-49-32)50(45,46)23-15-13-22(14-16-23)24-9-6-7-10-25(24)36/h6-16,21,28,30,32H,17-20H2,1-5H3,(H,39,42)(H,40,44)/t28-,30-,32-/m0/s1
InChIKeyIXVHYKUFXHPRKB-LVCXIWIQSA-N
MW735.85 g/mol
LogP6.17
Rot. Bonds12

About [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 68621532) has the molecular formula C35H40F3N3O7S2 and a molecular weight of 735.85 g/mol. Its IUPAC name is [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID68621532
Molecular FormulaC35H40F3N3O7S2
Molecular Weight735.85 g/mol
Exact Mass735.23
IUPAC Name[(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2F)cc1)c1c(F)cccc1F
InChIInChI=1S/C35H40F3N3O7S2/c1-21(2)30(40-34(44)48-35(3,4)5)33(43)47-19-17-28(29-26(37)11-8-12-27(29)38)39-31(42)32-41(18-20-49-32)50(45,46)23-15-13-22(14-16-23)24-9-6-7-10-25(24)36/h6-16,21,28,30,32H,17-20H2,1-5H3,(H,39,42)(H,40,44)/t28-,30-,32-/m0/s1
InChIKeyIXVHYKUFXHPRKB-LVCXIWIQSA-N
XLogP6.17
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.85
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 68621532) is [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2F)cc1)c1c(F)cccc1F.
What is the InChIKey of [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is IXVHYKUFXHPRKB-LVCXIWIQSA-N. The full InChI is InChI=1S/C35H40F3N3O7S2/c1-21(2)30(40-34(44)48-35(3,4)5)33(43)47-19-17-28(29-26(37)11-8-12-27(29)38)39-31(42)32-41(18-20-49-32)50(45,46)23-15-13-22(14-16-23)24-9-6-7-10-25(24)36/h6-16,21,28,30,32H,17-20H2,1-5H3,(H,39,42)(H,40,44)/t28-,30-,32-/m0/s1.
What are the key properties of [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 735.85 g/mol, XLogP of 6.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 68621532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).