4-[[4-[5-chloro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid

C28H29ClN4O4S — CID 67393018

About 4-[[4-[5-chloro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid

4-[[4-[5-chloro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (PubChem CID 67393018) has the molecular formula C28H29ClN4O4S and a molecular weight of 553.08 g/mol. Its IUPAC name is 4-[[4-[5-chloro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[5-chloro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
• PubChem CID: 67393018
• Molecular Formula: C28H29ClN4O4S
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.16
• IUPAC Name: 4-[[4-[5-chloro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
• SMILES: CN(C(=O)C(CC(=O)O)CC1CCCC1)c1nc(-c2cc(Cl)ccc2-c2cnc3c(c2)CC(=O)N3C)cs1
• InChI: InChI=1S/C28H29ClN4O4S/c1-32-24(34)11-17-10-19(14-30-26(17)32)21-8-7-20(29)13-22(21)23-15-38-28(31-23)33(2)27(37)18(12-25(35)36)9-16-5-3-4-6-16/h7-8,10,13-16,18H,3-6,9,11-12H2,1-2H3,(H,35,36)
• InChIKey: RNWNECVKRMCIQP-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[5-chloro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (CID 67393018) is 4-[[4-[5-chloro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[4-[5-chloro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is CN(C(=O)C(CC(=O)O)CC1CCCC1)c1nc(-c2cc(Cl)ccc2-c2cnc3c(c2)CC(=O)N3C)cs1.

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

The InChIKey is RNWNECVKRMCIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4S/c1-32-24(34)11-17-10-19(14-30-26(17)32)21-8-7-20(29)13-22(21)23-15-38-28(31-23)33(2)27(37)18(12-25(35)36)9-16-5-3-4-6-16/h7-8,10,13-16,18H,3-6,9,11-12H2,1-2H3,(H,35,36).

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

4-[[4-[5-chloro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid has a molecular weight of 553.08 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-chloro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67393018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).