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

C25H30N4O6S2 — CID 87782178

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

2-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]-2-methylpropanoic acid (PubChem CID 87782178) has the molecular formula C25H30N4O6S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]-2-methylpropanoic acid
• PubChem CID: 87782178
• Molecular Formula: C25H30N4O6S2
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.16
• IUPAC Name: 2-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]-2-methylpropanoic acid
• SMILES: COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)NC(C)(C)C(=O)O)cc3)sc2n1
• InChI: InChI=1S/C25H30N4O6S2/c1-25(2,23(31)32)29-37(33,34)17-10-8-16(9-11-17)18(14-15-6-4-5-7-15)21(30)28-24-26-19-12-13-20(35-3)27-22(19)36-24/h8-13,15,18,29H,4-7,14H2,1-3H3,(H,31,32)(H,26,28,30)/t18-/m1/s1
• InChIKey: XVDZLPUYCVOKET-GOSISDBHSA-N
• XLogP: 4.14
• TPSA: 147.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]-2-methylpropanoic acid (CID 87782178) is 2-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]-2-methylpropanoic acid.

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

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

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

The InChIKey is XVDZLPUYCVOKET-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30N4O6S2/c1-25(2,23(31)32)29-37(33,34)17-10-8-16(9-11-17)18(14-15-6-4-5-7-15)21(30)28-24-26-19-12-13-20(35-3)27-22(19)36-24/h8-13,15,18,29H,4-7,14H2,1-3H3,(H,31,32)(H,26,28,30)/t18-/m1/s1.

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

2-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]-2-methylpropanoic acid has a molecular weight of 546.67 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 87782178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).