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

C29H35N5O7S2 — CID 87541276

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

4-[4-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperazin-1-yl]-4-oxobutanoic acid (PubChem CID 87541276) has the molecular formula C29H35N5O7S2 and a molecular weight of 629.76 g/mol. Its IUPAC name is 4-[4-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperazin-1-yl]-4-oxobutanoic acid
• PubChem CID: 87541276
• Molecular Formula: C29H35N5O7S2
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.20
• IUPAC Name: 4-[4-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperazin-1-yl]-4-oxobutanoic acid
• SMILES: COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C(=O)CCC(=O)O)CC4)cc3)sc2n1
• InChI: InChI=1S/C29H35N5O7S2/c1-41-24-11-10-23-28(31-24)42-29(30-23)32-27(38)22(18-19-4-2-3-5-19)20-6-8-21(9-7-20)43(39,40)34-16-14-33(15-17-34)25(35)12-13-26(36)37/h6-11,19,22H,2-5,12-18H2,1H3,(H,36,37)(H,30,32,38)/t22-/m1/s1
• InChIKey: RVPOEZMRNUKCEF-JOCHJYFZSA-N
• XLogP: 3.70
• TPSA: 159.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperazin-1-yl]-4-oxobutanoic acid (CID 87541276) is 4-[4-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperazin-1-yl]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[4-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperazin-1-yl]-4-oxobutanoic acid is COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C(=O)CCC(=O)O)CC4)cc3)sc2n1.

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

The InChIKey is RVPOEZMRNUKCEF-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H35N5O7S2/c1-41-24-11-10-23-28(31-24)42-29(30-23)32-27(38)22(18-19-4-2-3-5-19)20-6-8-21(9-7-20)43(39,40)34-16-14-33(15-17-34)25(35)12-13-26(36)37/h6-11,19,22H,2-5,12-18H2,1H3,(H,36,37)(H,30,32,38)/t22-/m1/s1.

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

4-[4-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 629.76 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 87541276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).