diethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane

C25H42N4O4SSi — CID 59444781

IUPACdiethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane
SMILESCC[C@H](O[Si](CC)(CC)C(C)C)[C@@H](C)[C@H]1O[C@H]1C[C@H](C)CS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C25H42N4O4SSi/c1-8-22(33-35(9-2,10-3)18(4)5)20(7)24-23(32-24)16-19(6)17-34(30,31)25-26-27-28-29(25)21-14-12-11-13-15-21/h11-15,18-20,22-24H,8-10,16-17H2,1-7H3/t19-,20+,22-,23-,24+/m0/s1
InChIKeyRUPGTPRZSJBHSF-RZYYESBJSA-N
MW522.79 g/mol
LogP5.06
Rot. Bonds14

About diethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane

diethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane (PubChem CID 59444781) has the molecular formula C25H42N4O4SSi and a molecular weight of 522.79 g/mol. Its IUPAC name is diethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane.

Molecular Properties

Compound Namediethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane
PubChem CID59444781
Molecular FormulaC25H42N4O4SSi
Molecular Weight522.79 g/mol
Exact Mass522.27
IUPAC Namediethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane
SMILESCC[C@H](O[Si](CC)(CC)C(C)C)[C@@H](C)[C@H]1O[C@H]1C[C@H](C)CS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C25H42N4O4SSi/c1-8-22(33-35(9-2,10-3)18(4)5)20(7)24-23(32-24)16-19(6)17-34(30,31)25-26-27-28-29(25)21-14-12-11-13-15-21/h11-15,18-20,22-24H,8-10,16-17H2,1-7H3/t19-,20+,22-,23-,24+/m0/s1
InChIKeyRUPGTPRZSJBHSF-RZYYESBJSA-N
XLogP5.06
TPSA99.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.79
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-[(2S)-2-methylbutyl]sulfonyl-1-phenyltetrazole
CID 10707883
2-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]pyrrolidine-1-carboxamide
CID 162445787
[(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate
CID 71475268
1-phenyl-5-[1-(1-phenyltetrazol-5-yl)sulfonylbutyl]tetrazole
CID 134982793
3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one
CID 50992481
(2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one
CID 10629189
5-[[(3aS,4S,6S,6aS)-6-methylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]methylsulfonyl]-1-phenyltetrazole
CID 46854168
3-(1-phenyltetrazol-5-yl)sulfonylpropanenitrile
CID 3242053
5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole
CID 175284257
5-(3-nitropropylsulfonyl)-1-phenyltetrazole
CID 72722820
methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate
CID 90126601
[(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate
CID 59475524

Frequently Asked Questions

What is the IUPAC name of diethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane?
The IUPAC name of diethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane (CID 59444781) is diethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane.
What is the SMILES notation for diethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane?
The canonical SMILES for diethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane is CC[C@H](O[Si](CC)(CC)C(C)C)[C@@H](C)[C@H]1O[C@H]1C[C@H](C)CS(=O)(=O)c1nnnn1-c1ccccc1.
What is the InChIKey of diethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane?
The InChIKey is RUPGTPRZSJBHSF-RZYYESBJSA-N. The full InChI is InChI=1S/C25H42N4O4SSi/c1-8-22(33-35(9-2,10-3)18(4)5)20(7)24-23(32-24)16-19(6)17-34(30,31)25-26-27-28-29(25)21-14-12-11-13-15-21/h11-15,18-20,22-24H,8-10,16-17H2,1-7H3/t19-,20+,22-,23-,24+/m0/s1.
What are the key properties of diethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane?
diethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane has a molecular weight of 522.79 g/mol, XLogP of 5.06, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(2S,3S)-2-[(2R,3S)-3-[(2S)-2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]oxiran-2-yl]pentan-3-yl]oxy-propan-2-ylsilane is sourced from PubChem (CID 59444781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).