(2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid

C27H36N4O6Si — CID 157226125

About (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid

(2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid (PubChem CID 157226125) has the molecular formula C27H36N4O6Si and a molecular weight of 540.69 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid
• PubChem CID: 157226125
• Molecular Formula: C27H36N4O6Si
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.24
• IUPAC Name: (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid
• SMILES: C[Si](C)(O)CCCCC(=O)CC[C@H](NC(=O)c1ccc(CCc2c[nH]c3c2C(=O)CC(N)=N3)cc1)C(=O)O
• InChI: InChI=1S/C27H36N4O6Si/c1-38(2,37)14-4-3-5-20(32)12-13-21(27(35)36)30-26(34)18-9-6-17(7-10-18)8-11-19-16-29-25-24(19)22(33)15-23(28)31-25/h6-7,9-10,16,21,29,37H,3-5,8,11-15H2,1-2H3,(H2,28,31)(H,30,34)(H,35,36)/t21-/m0/s1
• InChIKey: RPOOAZPKYIPYNF-NRFANRHFSA-N
• XLogP: 3.28
• TPSA: 174.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid?

The IUPAC name of (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid (CID 157226125) is (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid.

What is the SMILES notation for (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid?

The canonical SMILES for (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid is C[Si](C)(O)CCCCC(=O)CC[C@H](NC(=O)c1ccc(CCc2c[nH]c3c2C(=O)CC(N)=N3)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid?

The InChIKey is RPOOAZPKYIPYNF-NRFANRHFSA-N. The full InChI is InChI=1S/C27H36N4O6Si/c1-38(2,37)14-4-3-5-20(32)12-13-21(27(35)36)30-26(34)18-9-6-17(7-10-18)8-11-19-16-29-25-24(19)22(33)15-23(28)31-25/h6-7,9-10,16,21,29,37H,3-5,8,11-15H2,1-2H3,(H2,28,31)(H,30,34)(H,35,36)/t21-/m0/s1.

What are the key properties of (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid?

(2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid has a molecular weight of 540.69 g/mol, XLogP of 3.28, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid is sourced from PubChem (CID 157226125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).