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

C29H26N4O4S — CID 67209780

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

(3R)-3-benzyl-4-[methyl-[4-[2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67209780) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[methyl-[4-[2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-benzyl-4-[methyl-[4-[2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 67209780
• Molecular Formula: C29H26N4O4S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.17
• IUPAC Name: (3R)-3-benzyl-4-[methyl-[4-[2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• SMILES: CN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2cnc3c(c2)CC(=O)N3C)cs1
• InChI: InChI=1S/C29H26N4O4S/c1-32-25(34)14-19-13-21(16-30-27(19)32)22-10-6-7-11-23(22)24-17-38-29(31-24)33(2)28(37)20(15-26(35)36)12-18-8-4-3-5-9-18/h3-11,13,16-17,20H,12,14-15H2,1-2H3,(H,35,36)/t20-/m1/s1
• InChIKey: JJBICQDGQJEVFB-HXUWFJFHSA-N
• XLogP: 4.69
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R)-3-benzyl-4-[methyl-[4-[2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 67209780) is (3R)-3-benzyl-4-[methyl-[4-[2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for (3R)-3-benzyl-4-[methyl-[4-[2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2cnc3c(c2)CC(=O)N3C)cs1.

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

The InChIKey is JJBICQDGQJEVFB-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-32-25(34)14-19-13-21(16-30-27(19)32)22-10-6-7-11-23(22)24-17-38-29(31-24)33(2)28(37)20(15-26(35)36)12-18-8-4-3-5-9-18/h3-11,13,16-17,20H,12,14-15H2,1-2H3,(H,35,36)/t20-/m1/s1.

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

(3R)-3-benzyl-4-[methyl-[4-[2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 526.62 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-benzyl-4-[methyl-[4-[2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67209780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).