3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C29H31N5O4S — CID 67210570

About 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67210570) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 67210570
• Molecular Formula: C29H31N5O4S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.21
• IUPAC Name: 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• SMILES: Cn1c(=O)[nH]c2ncc(-c3ccccc3-c3csc(N(C(=O)C(CC(=O)O)CC4CCCC4)C4CC4)n3)cc21
• InChI: InChI=1S/C29H31N5O4S/c1-33-24-13-19(15-30-26(24)32-28(33)38)21-8-4-5-9-22(21)23-16-39-29(31-23)34(20-10-11-20)27(37)18(14-25(35)36)12-17-6-2-3-7-17/h4-5,8-9,13,15-18,20H,2-3,6-7,10-12,14H2,1H3,(H,35,36)(H,30,32,38)
• InChIKey: IMTFFENYJPIIJC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 121.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 67210570) is 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is Cn1c(=O)[nH]c2ncc(-c3ccccc3-c3csc(N(C(=O)C(CC(=O)O)CC4CCCC4)C4CC4)n3)cc21.

What is the InChIKey of 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is IMTFFENYJPIIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-33-24-13-19(15-30-26(24)32-28(33)38)21-8-4-5-9-22(21)23-16-39-29(31-23)34(20-10-11-20)27(37)18(14-25(35)36)12-17-6-2-3-7-17/h4-5,8-9,13,15-18,20H,2-3,6-7,10-12,14H2,1H3,(H,35,36)(H,30,32,38).

What are the key properties of 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 545.67 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67210570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).