1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide

C72H96N2O26 — CID 11309427

IUPAC1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OCc3cc(CO[C@@H]4[C@H]5OC(C)(C)O[C@H]5O[C@@H]4[C@H]4COC(C)(C)O4)cc(NC(=O)c4ccc(C(=O)Nc5cc(CO[C@@H]6[C@H]7OC(C)(C)O[C@H]7O[C@@H]6[C@H]6COC(C)(C)O6)cc(CO[C@@H]6[C@H]7OC(C)(C)O[C@H]7O[C@@H]6[C@H]6COC(C)(C)O6)c5)cc4)c3)[C@H]2O1
InChIInChI=1S/C72H96N2O26/c1-65(2)81-31-43(89-65)47-51(55-61(85-47)97-69(9,10)93-55)77-27-35-21-36(28-78-52-48(44-32-82-66(3,4)90-44)86-62-56(52)94-70(11,12)98-62)24-41(23-35)73-59(75)39-17-19-40(20-18-39)60(76)74-42-25-37(29-79-53-49(45-33-83-67(5,6)91-45)87-63-57(53)95-71(13,14)99-63)22-38(26-42)30-80-54-50(46-34-84-68(7,8)92-46)88-64-58(54)96-72(15,16)100-64/h17-26,43-58,61-64H,27-34H2,1-16H3,(H,73,75)(H,74,76)/t43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55-,56-,57-,58-,61-,62-,63-,64-/m1/s1
InChIKeyZWWAAOCAENURSB-QXJJSIPYSA-N
MW1405.55 g/mol
LogP7.84
Rot. Bonds20

About 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide (PubChem CID 11309427) has the molecular formula C72H96N2O26 and a molecular weight of 1405.55 g/mol. Its IUPAC name is 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide
PubChem CID11309427
Molecular FormulaC72H96N2O26
Molecular Weight1405.55 g/mol
Exact Mass1404.63
IUPAC Name1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OCc3cc(CO[C@@H]4[C@H]5OC(C)(C)O[C@H]5O[C@@H]4[C@H]4COC(C)(C)O4)cc(NC(=O)c4ccc(C(=O)Nc5cc(CO[C@@H]6[C@H]7OC(C)(C)O[C@H]7O[C@@H]6[C@H]6COC(C)(C)O6)cc(CO[C@@H]6[C@H]7OC(C)(C)O[C@H]7O[C@@H]6[C@H]6COC(C)(C)O6)c5)cc4)c3)[C@H]2O1
InChIInChI=1S/C72H96N2O26/c1-65(2)81-31-43(89-65)47-51(55-61(85-47)97-69(9,10)93-55)77-27-35-21-36(28-78-52-48(44-32-82-66(3,4)90-44)86-62-56(52)94-70(11,12)98-62)24-41(23-35)73-59(75)39-17-19-40(20-18-39)60(76)74-42-25-37(29-79-53-49(45-33-83-67(5,6)91-45)87-63-57(53)95-71(13,14)99-63)22-38(26-42)30-80-54-50(46-34-84-68(7,8)92-46)88-64-58(54)96-72(15,16)100-64/h17-26,43-58,61-64H,27-34H2,1-16H3,(H,73,75)(H,74,76)/t43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55-,56-,57-,58-,61-,62-,63-,64-/m1/s1
InChIKeyZWWAAOCAENURSB-QXJJSIPYSA-N
XLogP7.84
TPSA279.72 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.55
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Analyze 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide (CID 11309427) is 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OCc3cc(CO[C@@H]4[C@H]5OC(C)(C)O[C@H]5O[C@@H]4[C@H]4COC(C)(C)O4)cc(NC(=O)c4ccc(C(=O)Nc5cc(CO[C@@H]6[C@H]7OC(C)(C)O[C@H]7O[C@@H]6[C@H]6COC(C)(C)O6)cc(CO[C@@H]6[C@H]7OC(C)(C)O[C@H]7O[C@@H]6[C@H]6COC(C)(C)O6)c5)cc4)c3)[C@H]2O1.
What is the InChIKey of 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide?
The InChIKey is ZWWAAOCAENURSB-QXJJSIPYSA-N. The full InChI is InChI=1S/C72H96N2O26/c1-65(2)81-31-43(89-65)47-51(55-61(85-47)97-69(9,10)93-55)77-27-35-21-36(28-78-52-48(44-32-82-66(3,4)90-44)86-62-56(52)94-70(11,12)98-62)24-41(23-35)73-59(75)39-17-19-40(20-18-39)60(76)74-42-25-37(29-79-53-49(45-33-83-67(5,6)91-45)87-63-57(53)95-71(13,14)99-63)22-38(26-42)30-80-54-50(46-34-84-68(7,8)92-46)88-64-58(54)96-72(15,16)100-64/h17-26,43-58,61-64H,27-34H2,1-16H3,(H,73,75)(H,74,76)/t43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55-,56-,57-,58-,61-,62-,63-,64-/m1/s1.
What are the key properties of 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 1405.55 g/mol, XLogP of 7.84, 20 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 11309427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).