1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

C26H30N4O6S2 — CID 11656962

About 1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 11656962) has the molecular formula C26H30N4O6S2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
• PubChem CID: 11656962
• Molecular Formula: C26H30N4O6S2
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.16
• IUPAC Name: 1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
• SMILES: COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N4CCCC4C(=O)O)cc3)sc2n1
• InChI: InChI=1S/C26H30N4O6S2/c1-36-22-13-12-20-24(28-22)37-26(27-20)29-23(31)19(15-16-5-2-3-6-16)17-8-10-18(11-9-17)38(34,35)30-14-4-7-21(30)25(32)33/h8-13,16,19,21H,2-7,14-15H2,1H3,(H,32,33)(H,27,29,31)
• InChIKey: UKSHBBABVISSQX-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 11656962) is 1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N4CCCC4C(=O)O)cc3)sc2n1.

What is the InChIKey of 1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The InChIKey is UKSHBBABVISSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6S2/c1-36-22-13-12-20-24(28-22)37-26(27-20)29-23(31)19(15-16-5-2-3-6-16)17-8-10-18(11-9-17)38(34,35)30-14-4-7-21(30)25(32)33/h8-13,16,19,21H,2-7,14-15H2,1H3,(H,32,33)(H,27,29,31).

What are the key properties of 1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?

1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 558.68 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11656962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).