[(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2R)-2-amino-3-methylbutanoate

C30H32F3N3O5S2 — CID 10312430

IUPAC[(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2F)cc1)c1c(F)cccc1F
InChIInChI=1S/C30H32F3N3O5S2/c1-18(2)27(34)30(38)41-16-14-25(26-23(32)8-5-9-24(26)33)35-28(37)29-36(15-17-42-29)43(39,40)20-12-10-19(11-13-20)21-6-3-4-7-22(21)31/h3-13,18,25,27,29H,14-17,34H2,1-2H3,(H,35,37)/t25-,27+,29-/m0/s1
InChIKeyCPZYKYIJSVWQCQ-BUAQGSAMSA-N
MW635.73 g/mol
LogP4.61
Rot. Bonds11

About [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2R)-2-amino-3-methylbutanoate

[(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2R)-2-amino-3-methylbutanoate (PubChem CID 10312430) has the molecular formula C30H32F3N3O5S2 and a molecular weight of 635.73 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] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2R)-2-amino-3-methylbutanoate
PubChem CID10312430
Molecular FormulaC30H32F3N3O5S2
Molecular Weight635.73 g/mol
Exact Mass635.17
IUPAC Name[(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2F)cc1)c1c(F)cccc1F
InChIInChI=1S/C30H32F3N3O5S2/c1-18(2)27(34)30(38)41-16-14-25(26-23(32)8-5-9-24(26)33)35-28(37)29-36(15-17-42-29)43(39,40)20-12-10-19(11-13-20)21-6-3-4-7-22(21)31/h3-13,18,25,27,29H,14-17,34H2,1-2H3,(H,35,37)/t25-,27+,29-/m0/s1
InChIKeyCPZYKYIJSVWQCQ-BUAQGSAMSA-N
XLogP4.61
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.73
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2R)-2-amino-3-methylbutanoate 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] (2R)-2-amino-3-methylbutanoate?
The IUPAC name of [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2R)-2-amino-3-methylbutanoate (CID 10312430) is [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2R)-2-amino-3-methylbutanoate.
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] (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for [(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2R)-2-amino-3-methylbutanoate is CC(C)[C@@H](N)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] (2R)-2-amino-3-methylbutanoate?
The InChIKey is CPZYKYIJSVWQCQ-BUAQGSAMSA-N. The full InChI is InChI=1S/C30H32F3N3O5S2/c1-18(2)27(34)30(38)41-16-14-25(26-23(32)8-5-9-24(26)33)35-28(37)29-36(15-17-42-29)43(39,40)20-12-10-19(11-13-20)21-6-3-4-7-22(21)31/h3-13,18,25,27,29H,14-17,34H2,1-2H3,(H,35,37)/t25-,27+,29-/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] (2R)-2-amino-3-methylbutanoate?
[(3S)-3-(2,6-difluorophenyl)-3-[[(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 635.73 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 10312430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).