[(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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-2-yl]carbamate

C29H49N3O6 — CID 45482970

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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-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)NCCC1CCCN1C)C(C)C)CO2
InChIInChI=1S/C29H49N3O6/c1-18(2)10-11-22-28(5,38-22)25-24(35-7)21(12-14-29(25)17-36-29)37-27(34)31-23(19(3)4)26(33)30-15-13-20-9-8-16-32(20)6/h10,19-25H,8-9,11-17H2,1-7H3,(H,30,33)(H,31,34)/t20?,21-,22-,23-,24-,25+,28+,29+/m1/s1
InChIKeyXBYWWMRGPSXCCC-TXFOEFDPSA-N
MW535.73 g/mol
LogP3.41
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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 45482970) has the molecular formula C29H49N3O6 and a molecular weight of 535.73 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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-2-yl]carbamate
PubChem CID45482970
Molecular FormulaC29H49N3O6
Molecular Weight535.73 g/mol
Exact Mass535.36
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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-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)NCCC1CCCN1C)C(C)C)CO2
InChIInChI=1S/C29H49N3O6/c1-18(2)10-11-22-28(5,38-22)25-24(35-7)21(12-14-29(25)17-36-29)37-27(34)31-23(19(3)4)26(33)30-15-13-20-9-8-16-32(20)6/h10,19-25H,8-9,11-17H2,1-7H3,(H,30,33)(H,31,34)/t20?,21-,22-,23-,24-,25+,28+,29+/m1/s1
InChIKeyXBYWWMRGPSXCCC-TXFOEFDPSA-N
XLogP3.41
TPSA104.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 53.41
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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-2-yl]carbamate (CID 45482970) 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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-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)NCCC1CCCN1C)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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-2-yl]carbamate?
The InChIKey is XBYWWMRGPSXCCC-TXFOEFDPSA-N. The full InChI is InChI=1S/C29H49N3O6/c1-18(2)10-11-22-28(5,38-22)25-24(35-7)21(12-14-29(25)17-36-29)37-27(34)31-23(19(3)4)26(33)30-15-13-20-9-8-16-32(20)6/h10,19-25H,8-9,11-17H2,1-7H3,(H,30,33)(H,31,34)/t20?,21-,22-,23-,24-,25+,28+,29+/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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 535.73 g/mol, XLogP of 3.41, 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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 45482970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).