[[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid

C30H50N2O11P2Si — CID 58455020

IUPAC[[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid
SMILESCC1(C)OCc2cccc(CN(CP(=O)(O)O)C(CO[Si](C)(C)C(C)(C)C)CN(Cc3cccc(CO)c3O)CP(=O)(O)O)c2O1
InChIInChI=1S/C30H50N2O11P2Si/c1-29(2,3)46(6,7)42-19-26(16-31(20-44(35,36)37)14-22-10-8-12-24(17-33)27(22)34)32(21-45(38,39)40)15-23-11-9-13-25-18-41-30(4,5)43-28(23)25/h8-13,26,33-34H,14-21H2,1-7H3,(H2,35,36,37)(H2,38,39,40)
InChIKeyKKXFZEUWLLWGCB-UHFFFAOYSA-N
MW704.77 g/mol
LogP4.49
Rot. Bonds15

About [[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid

[[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid (PubChem CID 58455020) has the molecular formula C30H50N2O11P2Si and a molecular weight of 704.77 g/mol. Its IUPAC name is [[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid
PubChem CID58455020
Molecular FormulaC30H50N2O11P2Si
Molecular Weight704.77 g/mol
Exact Mass704.27
IUPAC Name[[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid
SMILESCC1(C)OCc2cccc(CN(CP(=O)(O)O)C(CO[Si](C)(C)C(C)(C)C)CN(Cc3cccc(CO)c3O)CP(=O)(O)O)c2O1
InChIInChI=1S/C30H50N2O11P2Si/c1-29(2,3)46(6,7)42-19-26(16-31(20-44(35,36)37)14-22-10-8-12-24(17-33)27(22)34)32(21-45(38,39)40)15-23-11-9-13-25-18-41-30(4,5)43-28(23)25/h8-13,26,33-34H,14-21H2,1-7H3,(H2,35,36,37)(H2,38,39,40)
InChIKeyKKXFZEUWLLWGCB-UHFFFAOYSA-N
XLogP4.49
TPSA189.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.77
LogP ≤ 54.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid?
The IUPAC name of [[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid (CID 58455020) is [[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid.
What is the SMILES notation for [[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid?
The canonical SMILES for [[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid is CC1(C)OCc2cccc(CN(CP(=O)(O)O)C(CO[Si](C)(C)C(C)(C)C)CN(Cc3cccc(CO)c3O)CP(=O)(O)O)c2O1.
What is the InChIKey of [[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid?
The InChIKey is KKXFZEUWLLWGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2O11P2Si/c1-29(2,3)46(6,7)42-19-26(16-31(20-44(35,36)37)14-22-10-8-12-24(17-33)27(22)34)32(21-45(38,39)40)15-23-11-9-13-25-18-41-30(4,5)43-28(23)25/h8-13,26,33-34H,14-21H2,1-7H3,(H2,35,36,37)(H2,38,39,40).
What are the key properties of [[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid?
[[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid has a molecular weight of 704.77 g/mol, XLogP of 4.49, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid is sourced from PubChem (CID 58455020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).