bis(tert-butyl N-[3-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclobutyl]carbamate);deuteriomethylphosphane

C55H95N6O6PSi2 — CID 167614490

About bis(tert-butyl N-[3-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclobutyl]carbamate);deuteriomethylphosphane

bis(tert-butyl N-[3-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclobutyl]carbamate);deuteriomethylphosphane (PubChem CID 167614490) has the molecular formula C55H95N6O6PSi2 and a molecular weight of 1024.55 g/mol. Its IUPAC name is bis(tert-butyl N-[3-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclobutyl]carbamate);deuteriomethylphosphane.

Molecular Properties

• Compound Name: bis(tert-butyl N-[3-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclobutyl]carbamate);deuteriomethylphosphane
• PubChem CID: 167614490
• Molecular Formula: C55H95N6O6PSi2
• Molecular Weight: 1024.55 g/mol
• Exact Mass: 1023.67
• IUPAC Name: bis(tert-butyl N-[3-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclobutyl]carbamate);deuteriomethylphosphane
• SMILES: Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(O)C1CC(NC(=O)OC(C)(C)C)C1.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(O)C1CC(NC(=O)OC(C)(C)C)C1.[2H]CP
• InChI: InChI=1S/2C27H45N3O3Si.CH5P/c2*1-16(2)34(17(3)4,18(5)6)30-12-11-22-23(19(7)15-28-25(22)30)24(31)20-13-21(14-20)29-26(32)33-27(8,9)10;1-2/h2*11-12,15-18,20-21,24,31H,13-14H2,1-10H3,(H,29,32);2H2,1H3/i;;1D
• InChIKey: LNVAUCXZNFHXKZ-PRQZKWGPSA-N
• XLogP: 13.90
• TPSA: 152.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.55
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-[3-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclobutyl]carbamate);deuteriomethylphosphane?

The IUPAC name of bis(tert-butyl N-[3-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclobutyl]carbamate);deuteriomethylphosphane (CID 167614490) is bis(tert-butyl N-[3-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclobutyl]carbamate);deuteriomethylphosphane.

What is the SMILES notation for bis(tert-butyl N-[3-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclobutyl]carbamate);deuteriomethylphosphane?

The canonical SMILES for bis(tert-butyl N-[3-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclobutyl]carbamate);deuteriomethylphosphane is Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(O)C1CC(NC(=O)OC(C)(C)C)C1.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(O)C1CC(NC(=O)OC(C)(C)C)C1.[2H]CP.

What is the InChIKey of bis(tert-butyl N-[3-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclobutyl]carbamate);deuteriomethylphosphane?

The InChIKey is LNVAUCXZNFHXKZ-PRQZKWGPSA-N. The full InChI is InChI=1S/2C27H45N3O3Si.CH5P/c2*1-16(2)34(17(3)4,18(5)6)30-12-11-22-23(19(7)15-28-25(22)30)24(31)20-13-21(14-20)29-26(32)33-27(8,9)10;1-2/h2*11-12,15-18,20-21,24,31H,13-14H2,1-10H3,(H,29,32);2H2,1H3/i;;1D.

What are the key properties of bis(tert-butyl N-[3-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclobutyl]carbamate);deuteriomethylphosphane?

bis(tert-butyl N-[3-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclobutyl]carbamate);deuteriomethylphosphane has a molecular weight of 1024.55 g/mol, XLogP of 13.90, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl N-[3-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclobutyl]carbamate);deuteriomethylphosphane is sourced from PubChem (CID 167614490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).