[(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate

C28H47N3O6 — CID 45482983

IUPAC[(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate
SMILESCO[C@H]1[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(=O)NCCN1CCCC1)C(C)C)CO2
InChIInChI=1S/C28H47N3O6/c1-18(2)9-10-21-27(5,37-21)24-23(34-6)20(11-12-28(24)17-35-28)36-26(33)30-22(19(3)4)25(32)29-13-16-31-14-7-8-15-31/h9,19-24H,7-8,10-17H2,1-6H3,(H,29,32)(H,30,33)/t20-,21-,22-,23-,24+,27+,28+/m1/s1
InChIKeyTVYNZOFZJHKPKJ-QSFATTOVSA-N
MW521.70 g/mol
LogP3.03
Rot. Bonds11

About [(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate

[(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate (PubChem CID 45482983) has the molecular formula C28H47N3O6 and a molecular weight of 521.70 g/mol. Its IUPAC name is [(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Name[(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate
PubChem CID45482983
Molecular FormulaC28H47N3O6
Molecular Weight521.70 g/mol
Exact Mass521.35
IUPAC Name[(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate
SMILESCO[C@H]1[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(=O)NCCN1CCCC1)C(C)C)CO2
InChIInChI=1S/C28H47N3O6/c1-18(2)9-10-21-27(5,37-21)24-23(34-6)20(11-12-28(24)17-35-28)36-26(33)30-22(19(3)4)25(32)29-13-16-31-14-7-8-15-31/h9,19-24H,7-8,10-17H2,1-6H3,(H,29,32)(H,30,33)/t20-,21-,22-,23-,24+,27+,28+/m1/s1
InChIKeyTVYNZOFZJHKPKJ-QSFATTOVSA-N
XLogP3.03
TPSA104.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.70
LogP ≤ 53.03
H-Bond Donors ≤ 52
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,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate?
The IUPAC name of [(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate (CID 45482983) is [(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate.
What is the SMILES notation for [(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate?
The canonical SMILES for [(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate is CO[C@H]1[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(=O)NCCN1CCCC1)C(C)C)CO2.
What is the InChIKey of [(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate?
The InChIKey is TVYNZOFZJHKPKJ-QSFATTOVSA-N. The full InChI is InChI=1S/C28H47N3O6/c1-18(2)9-10-21-27(5,37-21)24-23(34-6)20(11-12-28(24)17-35-28)36-26(33)30-22(19(3)4)25(32)29-13-16-31-14-7-8-15-31/h9,19-24H,7-8,10-17H2,1-6H3,(H,29,32)(H,30,33)/t20-,21-,22-,23-,24+,27+,28+/m1/s1.
What are the key properties of [(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate?
[(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate has a molecular weight of 521.70 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,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-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]carbamate is sourced from PubChem (CID 45482983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).