sodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate

C22H45N2NaO8Si4 — CID 59172338

IUPACsodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate
SMILESC[Si](C)(C)O[Si](C)(C)O[Si](C)(CCCN(CCN1C(=O)CCC1=O)C(=O)CCC(=O)[O-])O[Si](C)(C)C.[Na+]
InChIInChI=1S/C22H46N2O8Si4.Na/c1-33(2,3)30-35(7,8)32-36(9,31-34(4,5)6)18-10-15-23(19(25)13-14-22(28)29)16-17-24-20(26)11-12-21(24)27;/h10-18H2,1-9H3,(H,28,29);/q;+1/p-1
InChIKeyISHCOIZKDJZWOA-UHFFFAOYSA-M
MW600.94 g/mol
LogP-0.62
Rot. Bonds16

About sodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate

sodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate (PubChem CID 59172338) has the molecular formula C22H45N2NaO8Si4 and a molecular weight of 600.94 g/mol. Its IUPAC name is sodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate
PubChem CID59172338
Molecular FormulaC22H45N2NaO8Si4
Molecular Weight600.94 g/mol
Exact Mass600.22
IUPAC Namesodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate
SMILESC[Si](C)(C)O[Si](C)(C)O[Si](C)(CCCN(CCN1C(=O)CCC1=O)C(=O)CCC(=O)[O-])O[Si](C)(C)C.[Na+]
InChIInChI=1S/C22H46N2O8Si4.Na/c1-33(2,3)30-35(7,8)32-36(9,31-34(4,5)6)18-10-15-23(19(25)13-14-22(28)29)16-17-24-20(26)11-12-21(24)27;/h10-18H2,1-9H3,(H,28,29);/q;+1/p-1
InChIKeyISHCOIZKDJZWOA-UHFFFAOYSA-M
XLogP-0.62
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.94
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate?
The IUPAC name of sodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate (CID 59172338) is sodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for sodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate?
The canonical SMILES for sodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate is C[Si](C)(C)O[Si](C)(C)O[Si](C)(CCCN(CCN1C(=O)CCC1=O)C(=O)CCC(=O)[O-])O[Si](C)(C)C.[Na+].
What is the InChIKey of sodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate?
The InChIKey is ISHCOIZKDJZWOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H46N2O8Si4.Na/c1-33(2,3)30-35(7,8)32-36(9,31-34(4,5)6)18-10-15-23(19(25)13-14-22(28)29)16-17-24-20(26)11-12-21(24)27;/h10-18H2,1-9H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate?
sodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate has a molecular weight of 600.94 g/mol, XLogP of -0.62, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 59172338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).