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

C27H32N4O8S2 — CID 87241165

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

3-[2-carboxyethyl-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]propanoic acid (PubChem CID 87241165) has the molecular formula C27H32N4O8S2 and a molecular weight of 604.71 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-carboxyethyl-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]propanoic acid
• PubChem CID: 87241165
• Molecular Formula: C27H32N4O8S2
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.17
• IUPAC Name: 3-[2-carboxyethyl-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]propanoic acid
• SMILES: COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(CCC(=O)O)CCC(=O)O)cc3)sc2n1
• InChI: InChI=1S/C27H32N4O8S2/c1-39-22-11-10-21-26(29-22)40-27(28-21)30-25(36)20(16-17-4-2-3-5-17)18-6-8-19(9-7-18)41(37,38)31(14-12-23(32)33)15-13-24(34)35/h6-11,17,20H,2-5,12-16H2,1H3,(H,32,33)(H,34,35)(H,28,30,36)
• InChIKey: GGLOFRTWOBMDMO-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 176.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[2-carboxyethyl-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]propanoic acid (CID 87241165) is 3-[2-carboxyethyl-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]propanoic acid.

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

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

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

The InChIKey is GGLOFRTWOBMDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O8S2/c1-39-22-11-10-21-26(29-22)40-27(28-21)30-25(36)20(16-17-4-2-3-5-17)18-6-8-19(9-7-18)41(37,38)31(14-12-23(32)33)15-13-24(34)35/h6-11,17,20H,2-5,12-16H2,1H3,(H,32,33)(H,34,35)(H,28,30,36).

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

3-[2-carboxyethyl-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 604.71 g/mol, XLogP of 3.94, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-carboxyethyl-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 87241165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).