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

C60H80N2O26 — CID 11251866

IUPAC1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-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](O)CO)[C@H](OCc3cc(CO[C@@H]4[C@H]5OC(C)(C)O[C@H]5O[C@@H]4[C@H](O)CO)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](O)CO)cc(CO[C@@H]6[C@H]7OC(C)(C)O[C@H]7O[C@@H]6[C@H](O)CO)c5)cc4)c3)[C@H]2O1
InChIInChI=1S/C60H80N2O26/c1-57(2)81-47-43(39(35(67)19-63)77-53(47)85-57)73-23-27-13-28(24-74-44-40(36(68)20-64)78-54-48(44)82-58(3,4)86-54)16-33(15-27)61-51(71)31-9-11-32(12-10-31)52(72)62-34-17-29(25-75-45-41(37(69)21-65)79-55-49(45)83-59(5,6)87-55)14-30(18-34)26-76-46-42(38(70)22-66)80-56-50(46)84-60(7,8)88-56/h9-18,35-50,53-56,63-70H,19-26H2,1-8H3,(H,61,71)(H,62,72)/t35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,53-,54-,55-,56-/m1/s1
InChIKeyCPDBFPQWGIRNJK-DNADTTQCSA-N
MW1245.29 g/mol
LogP0.65
Rot. Bonds24

About 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-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-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide (PubChem CID 11251866) has the molecular formula C60H80N2O26 and a molecular weight of 1245.29 g/mol. Its IUPAC name is 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-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-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide
PubChem CID11251866
Molecular FormulaC60H80N2O26
Molecular Weight1245.29 g/mol
Exact Mass1244.50
IUPAC Name1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-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](O)CO)[C@H](OCc3cc(CO[C@@H]4[C@H]5OC(C)(C)O[C@H]5O[C@@H]4[C@H](O)CO)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](O)CO)cc(CO[C@@H]6[C@H]7OC(C)(C)O[C@H]7O[C@@H]6[C@H](O)CO)c5)cc4)c3)[C@H]2O1
InChIInChI=1S/C60H80N2O26/c1-57(2)81-47-43(39(35(67)19-63)77-53(47)85-57)73-23-27-13-28(24-74-44-40(36(68)20-64)78-54-48(44)82-58(3,4)86-54)16-33(15-27)61-51(71)31-9-11-32(12-10-31)52(72)62-34-17-29(25-75-45-41(37(69)21-65)79-55-49(45)83-59(5,6)87-55)14-30(18-34)26-76-46-42(38(70)22-66)80-56-50(46)84-60(7,8)88-56/h9-18,35-50,53-56,63-70H,19-26H2,1-8H3,(H,61,71)(H,62,72)/t35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,53-,54-,55-,56-/m1/s1
InChIKeyCPDBFPQWGIRNJK-DNADTTQCSA-N
XLogP0.65
TPSA367.72 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.29
LogP ≤ 50.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Analyze 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-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-[(1R)-1,2-dihydroxyethyl]-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-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide (CID 11251866) is 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-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-[(1R)-1,2-dihydroxyethyl]-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-[(1R)-1,2-dihydroxyethyl]-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](O)CO)[C@H](OCc3cc(CO[C@@H]4[C@H]5OC(C)(C)O[C@H]5O[C@@H]4[C@H](O)CO)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](O)CO)cc(CO[C@@H]6[C@H]7OC(C)(C)O[C@H]7O[C@@H]6[C@H](O)CO)c5)cc4)c3)[C@H]2O1.
What is the InChIKey of 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-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 CPDBFPQWGIRNJK-DNADTTQCSA-N. The full InChI is InChI=1S/C60H80N2O26/c1-57(2)81-47-43(39(35(67)19-63)77-53(47)85-57)73-23-27-13-28(24-74-44-40(36(68)20-64)78-54-48(44)82-58(3,4)86-54)16-33(15-27)61-51(71)31-9-11-32(12-10-31)52(72)62-34-17-29(25-75-45-41(37(69)21-65)79-55-49(45)83-59(5,6)87-55)14-30(18-34)26-76-46-42(38(70)22-66)80-56-50(46)84-60(7,8)88-56/h9-18,35-50,53-56,63-70H,19-26H2,1-8H3,(H,61,71)(H,62,72)/t35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,53-,54-,55-,56-/m1/s1.
What are the key properties of 1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-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-[(1R)-1,2-dihydroxyethyl]-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 1245.29 g/mol, XLogP of 0.65, 24 rotatable bonds, 10 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-[(1R)-1,2-dihydroxyethyl]-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 11251866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).