[(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-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C27H47N3O6 — CID 45485454

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)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCO[C@@H]1[C@H](OC(=O)N[C@@H](C(=O)NCCCN(C)C)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C27H47N3O6/c1-17(2)10-11-20-26(5,36-20)23-22(33-8)19(12-13-27(23)16-34-27)35-25(32)29-21(18(3)4)24(31)28-14-9-15-30(6)7/h10,18-23H,9,11-16H2,1-8H3,(H,28,31)(H,29,32)/t19-,20-,21-,22-,23-,26+,27+/m1/s1
InChIKeyXUUIUMCHCSOIJO-GDJJCEENSA-N
MW509.69 g/mol
LogP2.88
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)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-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)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 45485454) has the molecular formula C27H47N3O6 and a molecular weight of 509.69 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)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-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)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID45485454
Molecular FormulaC27H47N3O6
Molecular Weight509.69 g/mol
Exact Mass509.35
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)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCO[C@@H]1[C@H](OC(=O)N[C@@H](C(=O)NCCCN(C)C)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C27H47N3O6/c1-17(2)10-11-20-26(5,36-20)23-22(33-8)19(12-13-27(23)16-34-27)35-25(32)29-21(18(3)4)24(31)28-14-9-15-30(6)7/h10,18-23H,9,11-16H2,1-8H3,(H,28,31)(H,29,32)/t19-,20-,21-,22-,23-,26+,27+/m1/s1
InChIKeyXUUIUMCHCSOIJO-GDJJCEENSA-N
XLogP2.88
TPSA104.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 52.88
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'}

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-[(2R)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-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)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 45485454) 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)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-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)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-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)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CO[C@@H]1[C@H](OC(=O)N[C@@H](C(=O)NCCCN(C)C)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)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XUUIUMCHCSOIJO-GDJJCEENSA-N. The full InChI is InChI=1S/C27H47N3O6/c1-17(2)10-11-20-26(5,36-20)23-22(33-8)19(12-13-27(23)16-34-27)35-25(32)29-21(18(3)4)24(31)28-14-9-15-30(6)7/h10,18-23H,9,11-16H2,1-8H3,(H,28,31)(H,29,32)/t19-,20-,21-,22-,23-,26+,27+/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] N-[(2R)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-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)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 509.69 g/mol, XLogP of 2.88, 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)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 45485454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).