[2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate

C37H72N4O12Si2 — CID 101357985

IUPAC[2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCC(COC(=O)NCCC[Si](OCC)(OCC)OCC)(C1=N[C@@H](C(C)(C)C)CO1)C1=N[C@@H](C(C)(C)C)CO1)(OCC)OCC
InChIInChI=1S/C37H72N4O12Si2/c1-13-48-54(49-14-2,50-15-3)23-19-21-38-33(42)46-27-37(31-40-29(25-44-31)35(7,8)9,32-41-30(26-45-32)36(10,11)12)28-47-34(43)39-22-20-24-55(51-16-4,52-17-5)53-18-6/h29-30H,13-28H2,1-12H3,(H,38,42)(H,39,43)/t29-,30-/m1/s1
InChIKeyICBKDXMGPJYJDR-LOYHVIPDSA-N
MW821.17 g/mol
LogP5.99
Rot. Bonds26

About [2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate

[2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate (PubChem CID 101357985) has the molecular formula C37H72N4O12Si2 and a molecular weight of 821.17 g/mol. Its IUPAC name is [2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name[2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate
PubChem CID101357985
Molecular FormulaC37H72N4O12Si2
Molecular Weight821.17 g/mol
Exact Mass820.47
IUPAC Name[2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCC(COC(=O)NCCC[Si](OCC)(OCC)OCC)(C1=N[C@@H](C(C)(C)C)CO1)C1=N[C@@H](C(C)(C)C)CO1)(OCC)OCC
InChIInChI=1S/C37H72N4O12Si2/c1-13-48-54(49-14-2,50-15-3)23-19-21-38-33(42)46-27-37(31-40-29(25-44-31)35(7,8)9,32-41-30(26-45-32)36(10,11)12)28-47-34(43)39-22-20-24-55(51-16-4,52-17-5)53-18-6/h29-30H,13-28H2,1-12H3,(H,38,42)(H,39,43)/t29-,30-/m1/s1
InChIKeyICBKDXMGPJYJDR-LOYHVIPDSA-N
XLogP5.99
TPSA175.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.17
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate?
The IUPAC name of [2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate (CID 101357985) is [2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate.
What is the SMILES notation for [2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate?
The canonical SMILES for [2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate is CCO[Si](CCCNC(=O)OCC(COC(=O)NCCC[Si](OCC)(OCC)OCC)(C1=N[C@@H](C(C)(C)C)CO1)C1=N[C@@H](C(C)(C)C)CO1)(OCC)OCC.
What is the InChIKey of [2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate?
The InChIKey is ICBKDXMGPJYJDR-LOYHVIPDSA-N. The full InChI is InChI=1S/C37H72N4O12Si2/c1-13-48-54(49-14-2,50-15-3)23-19-21-38-33(42)46-27-37(31-40-29(25-44-31)35(7,8)9,32-41-30(26-45-32)36(10,11)12)28-47-34(43)39-22-20-24-55(51-16-4,52-17-5)53-18-6/h29-30H,13-28H2,1-12H3,(H,38,42)(H,39,43)/t29-,30-/m1/s1.
What are the key properties of [2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate?
[2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate has a molecular weight of 821.17 g/mol, XLogP of 5.99, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(3-triethoxysilylpropylcarbamoyloxy)propyl] N-(3-triethoxysilylpropyl)carbamate is sourced from PubChem (CID 101357985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).