[(3R,4S,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C29H51N3O6 — CID 58918899

IUPAC[(3R,4S,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC1[C@H](OC(=O)N[C@@H](C(=O)NCC(C)(C)CN(C)C)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C29H51N3O6/c1-18(2)11-12-21-28(7,38-21)24-23(35-10)20(13-14-29(24)17-36-29)37-26(34)31-22(19(3)4)25(33)30-15-27(5,6)16-32(8)9/h11,19-24H,12-17H2,1-10H3,(H,30,33)(H,31,34)/t20-,21-,22-,23?,24-,28+,29+/m1/s1
InChIKeyMUTNWWBENFQHNM-HPBPPJNQSA-N
MW537.74 g/mol
LogP3.52
Rot. Bonds12

About [(3R,4S,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

[(3R,4S,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58918899) has the molecular formula C29H51N3O6 and a molecular weight of 537.74 g/mol. Its IUPAC name is [(3R,4S,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3R,4S,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58918899
Molecular FormulaC29H51N3O6
Molecular Weight537.74 g/mol
Exact Mass537.38
IUPAC Name[(3R,4S,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC1[C@H](OC(=O)N[C@@H](C(=O)NCC(C)(C)CN(C)C)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C29H51N3O6/c1-18(2)11-12-21-28(7,38-21)24-23(35-10)20(13-14-29(24)17-36-29)37-26(34)31-22(19(3)4)25(33)30-15-27(5,6)16-32(8)9/h11,19-24H,12-17H2,1-10H3,(H,30,33)(H,31,34)/t20-,21-,22-,23?,24-,28+,29+/m1/s1
InChIKeyMUTNWWBENFQHNM-HPBPPJNQSA-N
XLogP3.52
TPSA104.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.74
LogP ≤ 53.52
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,4S,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)-2,2-dimethylpropyl]amino]-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,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [(3R,4S,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58918899) is [(3R,4S,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(3R,4S,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [(3R,4S,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC1[C@H](OC(=O)N[C@@H](C(=O)NCC(C)(C)CN(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,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MUTNWWBENFQHNM-HPBPPJNQSA-N. The full InChI is InChI=1S/C29H51N3O6/c1-18(2)11-12-21-28(7,38-21)24-23(35-10)20(13-14-29(24)17-36-29)37-26(34)31-22(19(3)4)25(33)30-15-27(5,6)16-32(8)9/h11,19-24H,12-17H2,1-10H3,(H,30,33)(H,31,34)/t20-,21-,22-,23?,24-,28+,29+/m1/s1.
What are the key properties of [(3R,4S,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
[(3R,4S,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 537.74 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,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)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58918899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).