(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C30H32N4O4S — CID 67210019

About (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67210019) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 67210019
• Molecular Formula: C30H32N4O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.21
• IUPAC Name: (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• SMILES: CN1Cc2ncc(-c3ccccc3-c3csc(N(C(=O)[C@@H](CC(=O)O)CC4CCCC4)C4CC4)n3)cc2C1=O
• InChI: InChI=1S/C30H32N4O4S/c1-33-16-25-24(29(33)38)13-20(15-31-25)22-8-4-5-9-23(22)26-17-39-30(32-26)34(21-10-11-21)28(37)19(14-27(35)36)12-18-6-2-3-7-18/h4-5,8-9,13,15,17-19,21H,2-3,6-7,10-12,14,16H2,1H3,(H,35,36)/t19-/m1/s1
• InChIKey: FRECOIPYLRIXOT-LJQANCHMSA-N
• XLogP: 5.62
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 67210019) is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is CN1Cc2ncc(-c3ccccc3-c3csc(N(C(=O)[C@@H](CC(=O)O)CC4CCCC4)C4CC4)n3)cc2C1=O.

What is the InChIKey of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is FRECOIPYLRIXOT-LJQANCHMSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-33-16-25-24(29(33)38)13-20(15-31-25)22-8-4-5-9-23(22)26-17-39-30(32-26)34(21-10-11-21)28(37)19(14-27(35)36)12-18-6-2-3-7-18/h4-5,8-9,13,15,17-19,21H,2-3,6-7,10-12,14,16H2,1H3,(H,35,36)/t19-/m1/s1.

What are the key properties of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 544.68 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67210019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).