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

C30H26ClFN4O4S — CID 67392225

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

3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67392225) has the molecular formula C30H26ClFN4O4S and a molecular weight of 593.08 g/mol. Its IUPAC name is 3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
• PubChem CID: 67392225
• Molecular Formula: C30H26ClFN4O4S
• Molecular Weight: 593.08 g/mol
• Exact Mass: 592.13
• IUPAC Name: 3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
• SMILES: CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2cc(Cl)ccc2-c2ccc(N3CCCC3=O)nc2)c(F)s1
• InChI: InChI=1S/C30H26ClFN4O4S/c1-35(29(40)20(15-26(38)39)14-18-6-3-2-4-7-18)30-34-27(28(32)41-30)23-16-21(31)10-11-22(23)19-9-12-24(33-17-19)36-13-5-8-25(36)37/h2-4,6-7,9-12,16-17,20H,5,8,13-15H2,1H3,(H,38,39)
• InChIKey: QGNYUGMLNXLOKB-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.08
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67392225) is 3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2cc(Cl)ccc2-c2ccc(N3CCCC3=O)nc2)c(F)s1.

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

The InChIKey is QGNYUGMLNXLOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O4S/c1-35(29(40)20(15-26(38)39)14-18-6-3-2-4-7-18)30-34-27(28(32)41-30)23-16-21(31)10-11-22(23)19-9-12-24(33-17-19)36-13-5-8-25(36)37/h2-4,6-7,9-12,16-17,20H,5,8,13-15H2,1H3,(H,38,39).

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

3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 593.08 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67392225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).