[(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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]carbamate

C31H48F2N4O5 — CID 142752361

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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]carbamate
SMILESCO[C@@H]1[C@H](OC(=O)N[C@H](c2cn(C[C@H]3CCN(CC(F)F)C3)cn2)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C31H48F2N4O5/c1-19(2)7-8-24-30(5,42-24)28-27(39-6)23(9-11-31(28)17-40-31)41-29(38)35-26(20(3)4)22-15-37(18-34-22)14-21-10-12-36(13-21)16-25(32)33/h7,15,18,20-21,23-28H,8-14,16-17H2,1-6H3,(H,35,38)/t21-,23+,24+,26-,27+,28+,30-,31-/m0/s1
InChIKeySVBOCNVZZRKMSK-XENZPIRKSA-N
MW594.74 g/mol
LogP4.97
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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]carbamate (PubChem CID 142752361) has the molecular formula C31H48F2N4O5 and a molecular weight of 594.74 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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]carbamate
PubChem CID142752361
Molecular FormulaC31H48F2N4O5
Molecular Weight594.74 g/mol
Exact Mass594.36
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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]carbamate
SMILESCO[C@@H]1[C@H](OC(=O)N[C@H](c2cn(C[C@H]3CCN(CC(F)F)C3)cn2)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C31H48F2N4O5/c1-19(2)7-8-24-30(5,42-24)28-27(39-6)23(9-11-31(28)17-40-31)41-29(38)35-26(20(3)4)22-15-37(18-34-22)14-21-10-12-36(13-21)16-25(32)33/h7,15,18,20-21,23-28H,8-14,16-17H2,1-6H3,(H,35,38)/t21-,23+,24+,26-,27+,28+,30-,31-/m0/s1
InChIKeySVBOCNVZZRKMSK-XENZPIRKSA-N
XLogP4.97
TPSA93.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]carbamate with MolForge

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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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]carbamate (CID 142752361) 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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]carbamate is CO[C@@H]1[C@H](OC(=O)N[C@H](c2cn(C[C@H]3CCN(CC(F)F)C3)cn2)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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]carbamate?
The InChIKey is SVBOCNVZZRKMSK-XENZPIRKSA-N. The full InChI is InChI=1S/C31H48F2N4O5/c1-19(2)7-8-24-30(5,42-24)28-27(39-6)23(9-11-31(28)17-40-31)41-29(38)35-26(20(3)4)22-15-37(18-34-22)14-21-10-12-36(13-21)16-25(32)33/h7,15,18,20-21,23-28H,8-14,16-17H2,1-6H3,(H,35,38)/t21-,23+,24+,26-,27+,28+,30-,31-/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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]carbamate has a molecular weight of 594.74 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(1S)-1-[1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazol-4-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 142752361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).