(2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid

C31H34N6O5S2 — CID 87541751

About (2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid

(2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid (PubChem CID 87541751) has the molecular formula C31H34N6O5S2 and a molecular weight of 634.78 g/mol. Its IUPAC name is (2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid
• PubChem CID: 87541751
• Molecular Formula: C31H34N6O5S2
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.20
• IUPAC Name: (2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid
• SMILES: CN1CCN(S(=O)(=O)c2ccc(C(CC3CCCC3)C(=O)Nc3nc4ccc(-c5ccccn5)nc4s3)cc2)C[C@@H]1C(=O)O
• InChI: InChI=1S/C31H34N6O5S2/c1-36-16-17-37(19-27(36)30(39)40)44(41,42)22-11-9-21(10-12-22)23(18-20-6-2-3-7-20)28(38)35-31-34-26-14-13-25(33-29(26)43-31)24-8-4-5-15-32-24/h4-5,8-15,20,23,27H,2-3,6-7,16-19H2,1H3,(H,39,40)(H,34,35,38)/t23?,27-/m1/s1
• InChIKey: ZYDQSDUBJKTHLR-IQHZPMLTSA-N
• XLogP: 4.45
• TPSA: 145.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid?

The IUPAC name of (2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid (CID 87541751) is (2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid.

What is the SMILES notation for (2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid?

The canonical SMILES for (2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid is CN1CCN(S(=O)(=O)c2ccc(C(CC3CCCC3)C(=O)Nc3nc4ccc(-c5ccccn5)nc4s3)cc2)C[C@@H]1C(=O)O.

What is the InChIKey of (2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid?

The InChIKey is ZYDQSDUBJKTHLR-IQHZPMLTSA-N. The full InChI is InChI=1S/C31H34N6O5S2/c1-36-16-17-37(19-27(36)30(39)40)44(41,42)22-11-9-21(10-12-22)23(18-20-6-2-3-7-20)28(38)35-31-34-26-14-13-25(33-29(26)43-31)24-8-4-5-15-32-24/h4-5,8-15,20,23,27H,2-3,6-7,16-19H2,1H3,(H,39,40)(H,34,35,38)/t23?,27-/m1/s1.

What are the key properties of (2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid?

(2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid has a molecular weight of 634.78 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 87541751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).