(E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid

C22H28F2N3O6+ — CID 139469906

IUPAC(E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid
SMILESCCn1c(CN)[n+](CC)c2ccc(O[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O/C=C/C(F)(F)C(=O)O)cc21
InChIInChI=1S/C22H27F2N3O6/c1-3-26-14-6-5-13(9-15(14)27(4-2)18(26)10-25)33-17-12-32-19-16(11-31-20(17)19)30-8-7-22(23,24)21(28)29/h5-9,16-17,19-20H,3-4,10-12,25H2,1-2H3/p+1/b8-7+/t16-,17-,19+,20+/m0/s1
InChIKeyBPMJBWOIWCTBAX-DFNOIFQUSA-O
MW468.48 g/mol
LogP1.59
Rot. Bonds9

About (E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid

(E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid (PubChem CID 139469906) has the molecular formula C22H28F2N3O6+ and a molecular weight of 468.48 g/mol. Its IUPAC name is (E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid
PubChem CID139469906
Molecular FormulaC22H28F2N3O6+
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name(E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid
SMILESCCn1c(CN)[n+](CC)c2ccc(O[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O/C=C/C(F)(F)C(=O)O)cc21
InChIInChI=1S/C22H27F2N3O6/c1-3-26-14-6-5-13(9-15(14)27(4-2)18(26)10-25)33-17-12-32-19-16(11-31-20(17)19)30-8-7-22(23,24)21(28)29/h5-9,16-17,19-20H,3-4,10-12,25H2,1-2H3/p+1/b8-7+/t16-,17-,19+,20+/m0/s1
InChIKeyBPMJBWOIWCTBAX-DFNOIFQUSA-O
XLogP1.59
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid?
The IUPAC name of (E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid (CID 139469906) is (E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid.
What is the SMILES notation for (E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid?
The canonical SMILES for (E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid is CCn1c(CN)[n+](CC)c2ccc(O[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O/C=C/C(F)(F)C(=O)O)cc21.
What is the InChIKey of (E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid?
The InChIKey is BPMJBWOIWCTBAX-DFNOIFQUSA-O. The full InChI is InChI=1S/C22H27F2N3O6/c1-3-26-14-6-5-13(9-15(14)27(4-2)18(26)10-25)33-17-12-32-19-16(11-31-20(17)19)30-8-7-22(23,24)21(28)29/h5-9,16-17,19-20H,3-4,10-12,25H2,1-2H3/p+1/b8-7+/t16-,17-,19+,20+/m0/s1.
What are the key properties of (E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid?
(E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid has a molecular weight of 468.48 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid is sourced from PubChem (CID 139469906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).