[(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

C29H51N3O5 — CID 139297632

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-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-2-yl]carbamate
SMILESCO[C@@H]1[C@H](OC(=O)N[C@@H](CNCCC2CCCN2C)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C29H51N3O5/c1-19(2)10-11-24-28(5,37-24)26-25(34-7)23(12-14-29(26)18-35-29)36-27(33)31-22(20(3)4)17-30-15-13-21-9-8-16-32(21)6/h10,20-26,30H,8-9,11-18H2,1-7H3,(H,31,33)/t21?,22-,23+,24+,25+,26+,28-,29-/m0/s1
InChIKeyUZRXGAZAWSMYBD-XIVDOCMXSA-N
MW521.74 g/mol
LogP3.89
Rot. Bonds12

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-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-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-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-2-yl]carbamate (PubChem CID 139297632) has the molecular formula C29H51N3O5 and a molecular weight of 521.74 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-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-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-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-2-yl]carbamate
PubChem CID139297632
Molecular FormulaC29H51N3O5
Molecular Weight521.74 g/mol
Exact Mass521.38
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-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-2-yl]carbamate
SMILESCO[C@@H]1[C@H](OC(=O)N[C@@H](CNCCC2CCCN2C)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C29H51N3O5/c1-19(2)10-11-24-28(5,37-24)26-25(34-7)23(12-14-29(26)18-35-29)36-27(33)31-22(20(3)4)17-30-15-13-21-9-8-16-32(21)6/h10,20-26,30H,8-9,11-18H2,1-7H3,(H,31,33)/t21?,22-,23+,24+,25+,26+,28-,29-/m0/s1
InChIKeyUZRXGAZAWSMYBD-XIVDOCMXSA-N
XLogP3.89
TPSA87.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.74
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-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-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-2-yl]carbamate (CID 139297632) 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-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-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-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-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-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-2-yl]carbamate is CO[C@@H]1[C@H](OC(=O)N[C@@H](CNCCC2CCCN2C)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-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-2-yl]carbamate?
The InChIKey is UZRXGAZAWSMYBD-XIVDOCMXSA-N. The full InChI is InChI=1S/C29H51N3O5/c1-19(2)10-11-24-28(5,37-24)26-25(34-7)23(12-14-29(26)18-35-29)36-27(33)31-22(20(3)4)17-30-15-13-21-9-8-16-32(21)6/h10,20-26,30H,8-9,11-18H2,1-7H3,(H,31,33)/t21?,22-,23+,24+,25+,26+,28-,29-/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-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-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-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-2-yl]carbamate has a molecular weight of 521.74 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 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] N-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-2-yl]carbamate is sourced from PubChem (CID 139297632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).