1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C43H44N4O8 — CID 58209413

IUPAC1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)OC(=O)O[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3OC)cc1
InChIInChI=1S/C43H44N4O8/c1-6-11-37-45-38-25(2)20-29(41-44-32-14-9-10-15-33(32)46(41)4)21-34(38)47(37)22-27-16-18-28(19-17-27)30-12-7-8-13-31(30)42(48)53-26(3)54-43(49)55-36-24-52-39-35(50-5)23-51-40(36)39/h7-10,12-21,26,35-36,39-40H,6,11,22-24H2,1-5H3/t26?,35-,36-,39+,40+/m1/s1
InChIKeyPILPIHDZFCGYDA-KGENFPIOSA-N
MW744.85 g/mol
LogP7.40
Rot. Bonds11

About 1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 58209413) has the molecular formula C43H44N4O8 and a molecular weight of 744.85 g/mol. Its IUPAC name is 1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Name1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID58209413
Molecular FormulaC43H44N4O8
Molecular Weight744.85 g/mol
Exact Mass744.32
IUPAC Name1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)OC(=O)O[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3OC)cc1
InChIInChI=1S/C43H44N4O8/c1-6-11-37-45-38-25(2)20-29(41-44-32-14-9-10-15-33(32)46(41)4)21-34(38)47(37)22-27-16-18-28(19-17-27)30-12-7-8-13-31(30)42(48)53-26(3)54-43(49)55-36-24-52-39-35(50-5)23-51-40(36)39/h7-10,12-21,26,35-36,39-40H,6,11,22-24H2,1-5H3/t26?,35-,36-,39+,40+/m1/s1
InChIKeyPILPIHDZFCGYDA-KGENFPIOSA-N
XLogP7.40
TPSA125.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

1-[[(3R,3aR,6S,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 58209421
1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 143907493
1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 89060476
1-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]ethanone
CID 59256856
CID 50991152
CID 50991152
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;hydrobromide
CID 11956639
CID 174855480
CID 174855480
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;oxalic acid
CID 68847152
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxyoxane-2-carboxylic acid
CID 46782985
tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;molecular iodine
CID 169427877
(Z)-but-2-enedioic acid;bis(2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid)
CID 24824101
tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 69115483

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of 1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 58209413) is 1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for 1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for 1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)OC(=O)O[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3OC)cc1.
What is the InChIKey of 1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is PILPIHDZFCGYDA-KGENFPIOSA-N. The full InChI is InChI=1S/C43H44N4O8/c1-6-11-37-45-38-25(2)20-29(41-44-32-14-9-10-15-33(32)46(41)4)21-34(38)47(37)22-27-16-18-28(19-17-27)30-12-7-8-13-31(30)42(48)53-26(3)54-43(49)55-36-24-52-39-35(50-5)23-51-40(36)39/h7-10,12-21,26,35-36,39-40H,6,11,22-24H2,1-5H3/t26?,35-,36-,39+,40+/m1/s1.
What are the key properties of 1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 744.85 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 58209413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).