(3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C28H24F3N3O5S — CID 67209955

IUPAC(3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(OC(F)F)cc2-c2nc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)sc2F)cn1
InChIInChI=1S/C28H24F3N3O5S/c1-34(26(37)18(13-23(35)36)12-16-6-4-3-5-7-16)28-33-24(25(29)40-28)21-14-19(39-27(30)31)9-10-20(21)17-8-11-22(38-2)32-15-17/h3-11,14-15,18,27H,12-13H2,1-2H3,(H,35,36)/t18-/m1/s1
InChIKeyDFZMUAMIKYBCKV-GOSISDBHSA-N
MW571.58 g/mol
LogP5.92
Rot. Bonds11

About (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67209955) has the molecular formula C28H24F3N3O5S and a molecular weight of 571.58 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67209955
Molecular FormulaC28H24F3N3O5S
Molecular Weight571.58 g/mol
Exact Mass571.14
IUPAC Name(3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(OC(F)F)cc2-c2nc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)sc2F)cn1
InChIInChI=1S/C28H24F3N3O5S/c1-34(26(37)18(13-23(35)36)12-16-6-4-3-5-7-16)28-33-24(25(29)40-28)21-14-19(39-27(30)31)9-10-20(21)17-8-11-22(38-2)32-15-17/h3-11,14-15,18,27H,12-13H2,1-2H3,(H,35,36)/t18-/m1/s1
InChIKeyDFZMUAMIKYBCKV-GOSISDBHSA-N
XLogP5.92
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67209955) is (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is COc1ccc(-c2ccc(OC(F)F)cc2-c2nc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)sc2F)cn1.
What is the InChIKey of (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is DFZMUAMIKYBCKV-GOSISDBHSA-N. The full InChI is InChI=1S/C28H24F3N3O5S/c1-34(26(37)18(13-23(35)36)12-16-6-4-3-5-7-16)28-33-24(25(29)40-28)21-14-19(39-27(30)31)9-10-20(21)17-8-11-22(38-2)32-15-17/h3-11,14-15,18,27H,12-13H2,1-2H3,(H,35,36)/t18-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 571.58 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67209955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).