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

C27H33N5O6S2 — CID 142694741

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

1-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-2-methylpiperazine-2-carboxylic acid (PubChem CID 142694741) has the molecular formula C27H33N5O6S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is 1-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-2-methylpiperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-2-methylpiperazine-2-carboxylic acid
• PubChem CID: 142694741
• Molecular Formula: C27H33N5O6S2
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.19
• IUPAC Name: 1-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-2-methylpiperazine-2-carboxylic acid
• SMILES: COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N4CCNCC4(C)C(=O)O)cc3)sc2n1
• InChI: InChI=1S/C27H33N5O6S2/c1-27(25(34)35)16-28-13-14-32(27)40(36,37)19-9-7-18(8-10-19)20(15-17-5-3-4-6-17)23(33)31-26-29-21-11-12-22(38-2)30-24(21)39-26/h7-12,17,20,28H,3-6,13-16H2,1-2H3,(H,34,35)(H,29,31,33)/t20-,27?/m1/s1
• InChIKey: DQRFXYWUZQLHAO-ACVCQEAVSA-N
• XLogP: 3.44
• TPSA: 150.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-2-methylpiperazine-2-carboxylic acid (CID 142694741) is 1-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-2-methylpiperazine-2-carboxylic acid.

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

The canonical SMILES for 1-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-2-methylpiperazine-2-carboxylic acid is COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N4CCNCC4(C)C(=O)O)cc3)sc2n1.

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

The InChIKey is DQRFXYWUZQLHAO-ACVCQEAVSA-N. The full InChI is InChI=1S/C27H33N5O6S2/c1-27(25(34)35)16-28-13-14-32(27)40(36,37)19-9-7-18(8-10-19)20(15-17-5-3-4-6-17)23(33)31-26-29-21-11-12-22(38-2)30-24(21)39-26/h7-12,17,20,28H,3-6,13-16H2,1-2H3,(H,34,35)(H,29,31,33)/t20-,27?/m1/s1.

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

1-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-2-methylpiperazine-2-carboxylic acid has a molecular weight of 587.72 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-2-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 142694741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).