1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide

C26H34N8O12 — CID 162646604

IUPAC1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide
SMILESO=C(NCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C26H34N8O12/c35-9-15-17(37)19(39)21(41)25(45-15)33-7-13(29-31-33)5-27-23(43)11-1-2-12(4-3-11)24(44)28-6-14-8-34(32-30-14)26-22(42)20(40)18(38)16(10-36)46-26/h1-4,7-8,15-22,25-26,35-42H,5-6,9-10H2,(H,27,43)(H,28,44)/t15-,16-,17+,18+,19+,20+,21-,22-,25-,26-/m1/s1
InChIKeyJFBXEXGBGFSULJ-JNAFJDIISA-N
MW650.60 g/mol
LogP-5.33
Rot. Bonds10

About 1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide (PubChem CID 162646604) has the molecular formula C26H34N8O12 and a molecular weight of 650.60 g/mol. Its IUPAC name is 1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide
PubChem CID162646604
Molecular FormulaC26H34N8O12
Molecular Weight650.60 g/mol
Exact Mass650.23
IUPAC Name1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide
SMILESO=C(NCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C26H34N8O12/c35-9-15-17(37)19(39)21(41)25(45-15)33-7-13(29-31-33)5-27-23(43)11-1-2-12(4-3-11)24(44)28-6-14-8-34(32-30-14)26-22(42)20(40)18(38)16(10-36)46-26/h1-4,7-8,15-22,25-26,35-42H,5-6,9-10H2,(H,27,43)(H,28,44)/t15-,16-,17+,18+,19+,20+,21-,22-,25-,26-/m1/s1
InChIKeyJFBXEXGBGFSULJ-JNAFJDIISA-N
XLogP-5.33
TPSA299.92 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.60
LogP ≤ 5-5.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze 1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide (CID 162646604) is 1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide is O=C(NCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1.
What is the InChIKey of 1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide?
The InChIKey is JFBXEXGBGFSULJ-JNAFJDIISA-N. The full InChI is InChI=1S/C26H34N8O12/c35-9-15-17(37)19(39)21(41)25(45-15)33-7-13(29-31-33)5-27-23(43)11-1-2-12(4-3-11)24(44)28-6-14-8-34(32-30-14)26-22(42)20(40)18(38)16(10-36)46-26/h1-4,7-8,15-22,25-26,35-42H,5-6,9-10H2,(H,27,43)(H,28,44)/t15-,16-,17+,18+,19+,20+,21-,22-,25-,26-/m1/s1.
What are the key properties of 1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide has a molecular weight of 650.60 g/mol, XLogP of -5.33, 10 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 162646604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).