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

C29H25ClFN3O4S — CID 53303149

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

(3R)-3-benzyl-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 53303149) has the molecular formula C29H25ClFN3O4S and a molecular weight of 566.05 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-benzyl-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
• PubChem CID: 53303149
• Molecular Formula: C29H25ClFN3O4S
• Molecular Weight: 566.05 g/mol
• Exact Mass: 565.12
• IUPAC Name: (3R)-3-benzyl-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
• SMILES: COc1ccc(-c2ccc(Cl)cc2-c2nc(N(C(=O)[C@@H](CC(=O)O)Cc3ccccc3)C3CC3)sc2F)cn1
• InChI: InChI=1S/C29H25ClFN3O4S/c1-38-24-12-7-18(16-32-24)22-11-8-20(30)15-23(22)26-27(31)39-29(33-26)34(21-9-10-21)28(37)19(14-25(35)36)13-17-5-3-2-4-6-17/h2-8,11-12,15-16,19,21H,9-10,13-14H2,1H3,(H,35,36)/t19-/m1/s1
• InChIKey: RJZIWBULFXRUSE-LJQANCHMSA-N
• XLogP: 6.50
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.05
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-benzyl-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid (CID 53303149) is (3R)-3-benzyl-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-benzyl-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-benzyl-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid is COc1ccc(-c2ccc(Cl)cc2-c2nc(N(C(=O)[C@@H](CC(=O)O)Cc3ccccc3)C3CC3)sc2F)cn1.

What is the InChIKey of (3R)-3-benzyl-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?

The InChIKey is RJZIWBULFXRUSE-LJQANCHMSA-N. The full InChI is InChI=1S/C29H25ClFN3O4S/c1-38-24-12-7-18(16-32-24)22-11-8-20(30)15-23(22)26-27(31)39-29(33-26)34(21-9-10-21)28(37)19(14-25(35)36)13-17-5-3-2-4-6-17/h2-8,11-12,15-16,19,21H,9-10,13-14H2,1H3,(H,35,36)/t19-/m1/s1.

What are the key properties of (3R)-3-benzyl-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?

(3R)-3-benzyl-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 566.05 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-benzyl-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 53303149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).