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

C36H48N12O18 — CID 155525181

IUPAC1-N,3-N,5-N-tris[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide
SMILESO=C(NCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)c1cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1
InChIInChI=1S/C36H48N12O18/c49-10-19-22(52)25(55)28(58)34(64-19)46-7-16(40-43-46)4-37-31(61)13-1-14(32(62)38-5-17-8-47(44-41-17)35-29(59)26(56)23(53)20(11-50)65-35)3-15(2-13)33(63)39-6-18-9-48(45-42-18)36-30(60)27(57)24(54)21(12-51)66-36/h1-3,7-9,19-30,34-36,49-60H,4-6,10-12H2,(H,37,61)(H,38,62)(H,39,63)/t19-,20-,21-,22+,23+,24+,25+,26+,27+,28-,29-,30-,34-,35-,36-/m1/s1
InChIKeyNTSRRWBWKPURDQ-CMFORWOUSA-N
MW936.85 g/mol
LogP-8.83
Rot. Bonds15

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

1-N,3-N,5-N-tris[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide (PubChem CID 155525181) has the molecular formula C36H48N12O18 and a molecular weight of 936.85 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide
PubChem CID155525181
Molecular FormulaC36H48N12O18
Molecular Weight936.85 g/mol
Exact Mass936.32
IUPAC Name1-N,3-N,5-N-tris[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide
SMILESO=C(NCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)c1cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1
InChIInChI=1S/C36H48N12O18/c49-10-19-22(52)25(55)28(58)34(64-19)46-7-16(40-43-46)4-37-31(61)13-1-14(32(62)38-5-17-8-47(44-41-17)35-29(59)26(56)23(53)20(11-50)65-35)3-15(2-13)33(63)39-6-18-9-48(45-42-18)36-30(60)27(57)24(54)21(12-51)66-36/h1-3,7-9,19-30,34-36,49-60H,4-6,10-12H2,(H,37,61)(H,38,62)(H,39,63)/t19-,20-,21-,22+,23+,24+,25+,26+,27+,28-,29-,30-,34-,35-,36-/m1/s1
InChIKeyNTSRRWBWKPURDQ-CMFORWOUSA-N
XLogP-8.83
TPSA449.88 Ų
H-Bond Donors15
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.85
LogP ≤ 5-8.83
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1027

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide (CID 155525181) is 1-N,3-N,5-N-tris[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide is O=C(NCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)c1cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1.
What is the InChIKey of 1-N,3-N,5-N-tris[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide?
The InChIKey is NTSRRWBWKPURDQ-CMFORWOUSA-N. The full InChI is InChI=1S/C36H48N12O18/c49-10-19-22(52)25(55)28(58)34(64-19)46-7-16(40-43-46)4-37-31(61)13-1-14(32(62)38-5-17-8-47(44-41-17)35-29(59)26(56)23(53)20(11-50)65-35)3-15(2-13)33(63)39-6-18-9-48(45-42-18)36-30(60)27(57)24(54)21(12-51)66-36/h1-3,7-9,19-30,34-36,49-60H,4-6,10-12H2,(H,37,61)(H,38,62)(H,39,63)/t19-,20-,21-,22+,23+,24+,25+,26+,27+,28-,29-,30-,34-,35-,36-/m1/s1.
What are the key properties of 1-N,3-N,5-N-tris[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide has a molecular weight of 936.85 g/mol, XLogP of -8.83, 15 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 155525181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).