methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate

C42H72N4O6S — CID 90126601

IUPACmethyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate
SMILESCOC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C)[C@H](C)CS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C42H72N4O6S/c1-36(35-53(49,50)41-43-44-45-46(41)37-31-27-26-28-32-37)38(39(47)51-5)33-29-24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-30-34-52-40(48)42(2,3)4/h26-28,31-32,36,38H,6-25,29-30,33-35H2,1-5H3/t36-,38?/m1/s1
InChIKeyNLYOTBYECRGGRL-AODBUKNXSA-N
MW761.13 g/mol
LogP10.42
Rot. Bonds31

About methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate

methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate (PubChem CID 90126601) has the molecular formula C42H72N4O6S and a molecular weight of 761.13 g/mol. Its IUPAC name is methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate.

Molecular Properties

Compound Namemethyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate
PubChem CID90126601
Molecular FormulaC42H72N4O6S
Molecular Weight761.13 g/mol
Exact Mass760.52
IUPAC Namemethyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate
SMILESCOC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C)[C@H](C)CS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C42H72N4O6S/c1-36(35-53(49,50)41-43-44-45-46(41)37-31-27-26-28-32-37)38(39(47)51-5)33-29-24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-30-34-52-40(48)42(2,3)4/h26-28,31-32,36,38H,6-25,29-30,33-35H2,1-5H3/t36-,38?/m1/s1
InChIKeyNLYOTBYECRGGRL-AODBUKNXSA-N
XLogP10.42
TPSA130.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.13
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate with MolForge

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Related Compounds

3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one
CID 50992481
5-[(2S)-2-methylbutyl]sulfonyl-1-phenyltetrazole
CID 10707883
2-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]pyrrolidine-1-carboxamide
CID 162445787
2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid
CID 143862976
methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate
CID 90114889
[(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate
CID 71475268
methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035385
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
3-(1-phenyltetrazol-5-yl)sulfonylpropanenitrile
CID 3242053
tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate
CID 101262862
tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate
CID 54752705
methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate
CID 60631997

Frequently Asked Questions

What is the IUPAC name of methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate?
The IUPAC name of methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate (CID 90126601) is methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate.
What is the SMILES notation for methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate?
The canonical SMILES for methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate is COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C)[C@H](C)CS(=O)(=O)c1nnnn1-c1ccccc1.
What is the InChIKey of methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate?
The InChIKey is NLYOTBYECRGGRL-AODBUKNXSA-N. The full InChI is InChI=1S/C42H72N4O6S/c1-36(35-53(49,50)41-43-44-45-46(41)37-31-27-26-28-32-37)38(39(47)51-5)33-29-24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-30-34-52-40(48)42(2,3)4/h26-28,31-32,36,38H,6-25,29-30,33-35H2,1-5H3/t36-,38?/m1/s1.
What are the key properties of methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate?
methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate has a molecular weight of 761.13 g/mol, XLogP of 10.42, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate is sourced from PubChem (CID 90126601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).