3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid

C28H34N4O4S — CID 175892965

About 3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid

3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid (PubChem CID 175892965) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid
• PubChem CID: 175892965
• Molecular Formula: C28H34N4O4S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.23
• IUPAC Name: 3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)CO)c2nc(-c3csc(CCC(=O)O)n3)ccc21
• InChI: InChI=1S/C28H34N4O4S/c1-6-32-22-10-9-20(21-15-37-23(30-21)11-12-24(34)35)31-26(22)19(14-28(3,4)16-33)27(32)18-8-7-13-29-25(18)17(2)36-5/h7-10,13,15,17,33H,6,11-12,14,16H2,1-5H3,(H,34,35)/t17-/m0/s1
• InChIKey: GNOQMTQOWMIVIN-KRWDZBQOSA-N
• XLogP: 5.53
• TPSA: 110.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid?

The IUPAC name of 3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid (CID 175892965) is 3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid.

What is the SMILES notation for 3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid?

The canonical SMILES for 3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid is CCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)CO)c2nc(-c3csc(CCC(=O)O)n3)ccc21.

What is the InChIKey of 3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid?

The InChIKey is GNOQMTQOWMIVIN-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-6-32-22-10-9-20(21-15-37-23(30-21)11-12-24(34)35)31-26(22)19(14-28(3,4)16-33)27(32)18-8-7-13-29-25(18)17(2)36-5/h7-10,13,15,17,33H,6,11-12,14,16H2,1-5H3,(H,34,35)/t17-/m0/s1.

What are the key properties of 3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid?

3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 522.67 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 175892965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).