2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid

C27H39N5O6Si — CID 155634612

About 2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid

2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid (PubChem CID 155634612) has the molecular formula C27H39N5O6Si and a molecular weight of 557.72 g/mol. Its IUPAC name is 2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid
• PubChem CID: 155634612
• Molecular Formula: C27H39N5O6Si
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.27
• IUPAC Name: 2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(-c3ncc(C(=O)O)o3)cnc3c2ccn3COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C27H39N5O6Si/c1-27(2,3)38-26(35)31-10-7-8-18(16-31)30-22-19-9-11-32(17-36-12-13-39(4,5)6)23(19)28-14-20(22)24-29-15-21(37-24)25(33)34/h9,11,14-15,18H,7-8,10,12-13,16-17H2,1-6H3,(H,28,30)(H,33,34)/t18-/m1/s1
• InChIKey: CGYXEPGIEDIJCL-GOSISDBHSA-N
• XLogP: 5.51
• TPSA: 131.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid?

The IUPAC name of 2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid (CID 155634612) is 2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid.

What is the SMILES notation for 2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid?

The canonical SMILES for 2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(-c3ncc(C(=O)O)o3)cnc3c2ccn3COCC[Si](C)(C)C)C1.

What is the InChIKey of 2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid?

The InChIKey is CGYXEPGIEDIJCL-GOSISDBHSA-N. The full InChI is InChI=1S/C27H39N5O6Si/c1-27(2,3)38-26(35)31-10-7-8-18(16-31)30-22-19-9-11-32(17-36-12-13-39(4,5)6)23(19)28-14-20(22)24-29-15-21(37-24)25(33)34/h9,11,14-15,18H,7-8,10,12-13,16-17H2,1-6H3,(H,28,30)(H,33,34)/t18-/m1/s1.

What are the key properties of 2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid?

2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid has a molecular weight of 557.72 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 155634612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).