[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate

C28H45N3O6 — CID 126573544

IUPAC[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate
SMILESCCN1CCN(CCC2CN(C(=O)O[C@@H]3CC[C@]4(CO4)[C@@H]([C@@]4(C)O[C@@H]4CC=C(C)C)[C@@H]3OC)C2)C(=O)C1
InChIInChI=1S/C28H45N3O6/c1-6-29-13-14-30(23(32)17-29)12-10-20-15-31(16-20)26(33)36-21-9-11-28(18-35-28)25(24(21)34-5)27(4)22(37-27)8-7-19(2)3/h7,20-22,24-25H,6,8-18H2,1-5H3/t21-,22-,24-,25-,27+,28+/m1/s1
InChIKeyMCKDIPDNVWQKNX-FWXABLGFSA-N
MW519.68 g/mol
LogP2.69
Rot. Bonds9

About [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate (PubChem CID 126573544) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate
PubChem CID126573544
Molecular FormulaC28H45N3O6
Molecular Weight519.68 g/mol
Exact Mass519.33
IUPAC Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate
SMILESCCN1CCN(CCC2CN(C(=O)O[C@@H]3CC[C@]4(CO4)[C@@H]([C@@]4(C)O[C@@H]4CC=C(C)C)[C@@H]3OC)C2)C(=O)C1
InChIInChI=1S/C28H45N3O6/c1-6-29-13-14-30(23(32)17-29)12-10-20-15-31(16-20)26(33)36-21-9-11-28(18-35-28)25(24(21)34-5)27(4)22(37-27)8-7-19(2)3/h7,20-22,24-25H,6,8-18H2,1-5H3/t21-,22-,24-,25-,27+,28+/m1/s1
InChIKeyMCKDIPDNVWQKNX-FWXABLGFSA-N
XLogP2.69
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxomorpholin-4-yl)ethyl]azetidine-1-carboxylate
CID 126670132
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate
CID 126573439
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate
CID 126573394
[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate
CID 126573292
[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate
CID 138719817
methanol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoroazetidin-1-yl)ethyl]azetidine-1-carboxylate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoroazetidin-1-yl)ethyl]azetidine-1-carboxylate
CID 159237875
ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid
CID 138719926
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate
CID 123416256
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate
CID 126573503
[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethylidene)azetidine-1-carboxylate
CID 126573324
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate
CID 126580691
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (1S,5R)-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126591150

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate?
The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate (CID 126573544) is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate.
What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate?
The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate is CCN1CCN(CCC2CN(C(=O)O[C@@H]3CC[C@]4(CO4)[C@@H]([C@@]4(C)O[C@@H]4CC=C(C)C)[C@@H]3OC)C2)C(=O)C1.
What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate?
The InChIKey is MCKDIPDNVWQKNX-FWXABLGFSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-6-29-13-14-30(23(32)17-29)12-10-20-15-31(16-20)26(33)36-21-9-11-28(18-35-28)25(24(21)34-5)27(4)22(37-27)8-7-19(2)3/h7,20-22,24-25H,6,8-18H2,1-5H3/t21-,22-,24-,25-,27+,28+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate?
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate has a molecular weight of 519.68 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-ethyl-2-oxopiperazin-1-yl)ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 126573544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).