[(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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate

C24H38N4O5S — CID 142752348

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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate
SMILESCO[C@@H]1[C@H](OC(=O)N[C@@H](Cc2nnc(N)s2)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C24H38N4O5S/c1-13(2)7-8-17-23(5,33-17)20-19(30-6)16(9-10-24(20)12-31-24)32-22(29)26-15(14(3)4)11-18-27-28-21(25)34-18/h7,14-17,19-20H,8-12H2,1-6H3,(H2,25,28)(H,26,29)/t15-,16+,17+,19+,20+,23-,24-/m0/s1
InChIKeyBJVKFFKSQFLOCQ-UDWWEWHTSA-N
MW494.66 g/mol
LogP3.49
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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate

[(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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate (PubChem CID 142752348) has the molecular formula C24H38N4O5S and a molecular weight of 494.66 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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate.

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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate
PubChem CID142752348
Molecular FormulaC24H38N4O5S
Molecular Weight494.66 g/mol
Exact Mass494.26
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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate
SMILESCO[C@@H]1[C@H](OC(=O)N[C@@H](Cc2nnc(N)s2)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C24H38N4O5S/c1-13(2)7-8-17-23(5,33-17)20-19(30-6)16(9-10-24(20)12-31-24)32-22(29)26-15(14(3)4)11-18-27-28-21(25)34-18/h7,14-17,19-20H,8-12H2,1-6H3,(H2,25,28)(H,26,29)/t15-,16+,17+,19+,20+,23-,24-/m0/s1
InChIKeyBJVKFFKSQFLOCQ-UDWWEWHTSA-N
XLogP3.49
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate with MolForge

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Related Compounds

[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 10273058
[(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] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 24890921
[(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] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
CID 6918653
methyl (2S)-2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoate
CID 10138104
methyl (2R)-2-[[(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]oxycarbonylamino]-4-methylpentanoate
CID 44606825
[(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] N-[(1R)-1-formamido-2-methylpropyl]carbamate
CID 89175860
[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate
CID 16734438
[(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] N-(1-carbamoylcyclopentyl)carbamate
CID 44607356
[(3R,5S,6R)-4-[(3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
CID 159036073
[(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] N-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-2-yl]carbamate
CID 139297632
[(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate
CID 146266242
methyl 2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2-oxoethyl]amino]propanoate
CID 10273988

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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate?
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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate (CID 142752348) 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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate.
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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate?
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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate is CO[C@@H]1[C@H](OC(=O)N[C@@H](Cc2nnc(N)s2)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate?
The InChIKey is BJVKFFKSQFLOCQ-UDWWEWHTSA-N. The full InChI is InChI=1S/C24H38N4O5S/c1-13(2)7-8-17-23(5,33-17)20-19(30-6)16(9-10-24(20)12-31-24)32-22(29)26-15(14(3)4)11-18-27-28-21(25)34-18/h7,14-17,19-20H,8-12H2,1-6H3,(H2,25,28)(H,26,29)/t15-,16+,17+,19+,20+,23-,24-/m0/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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate?
[(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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate has a molecular weight of 494.66 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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] N-[(2S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 142752348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).