(2S)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C34H52FN3O7Si2 — CID 140891565

About (2S)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 140891565) has the molecular formula C34H52FN3O7Si2 and a molecular weight of 689.97 g/mol. Its IUPAC name is (2S)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 140891565
• Molecular Formula: C34H52FN3O7Si2
• Molecular Weight: 689.97 g/mol
• Exact Mass: 689.33
• IUPAC Name: (2S)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Oc2ccnc3c2c(CO[Si](C)(C)C(C)(C)C)cn3COCC[Si](C)(C)C)c(F)c1)C(=O)O
• InChI: InChI=1S/C34H52FN3O7Si2/c1-33(2,3)45-32(41)37-26(31(39)40)19-23-12-13-27(25(35)18-23)44-28-14-15-36-30-29(28)24(21-43-47(10,11)34(4,5)6)20-38(30)22-42-16-17-46(7,8)9/h12-15,18,20,26H,16-17,19,21-22H2,1-11H3,(H,37,41)(H,39,40)/t26-/m0/s1
• InChIKey: QPQVGTIMJVEAGX-SANMLTNESA-N
• XLogP: 8.32
• TPSA: 121.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.97
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 140891565) is (2S)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Oc2ccnc3c2c(CO[Si](C)(C)C(C)(C)C)cn3COCC[Si](C)(C)C)c(F)c1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is QPQVGTIMJVEAGX-SANMLTNESA-N. The full InChI is InChI=1S/C34H52FN3O7Si2/c1-33(2,3)45-32(41)37-26(31(39)40)19-23-12-13-27(25(35)18-23)44-28-14-15-36-30-29(28)24(21-43-47(10,11)34(4,5)6)20-38(30)22-42-16-17-46(7,8)9/h12-15,18,20,26H,16-17,19,21-22H2,1-11H3,(H,37,41)(H,39,40)/t26-/m0/s1.

What are the key properties of (2S)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 689.97 g/mol, XLogP of 8.32, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 140891565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).