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

C42H60N12O21 — CID 155532264

IUPAC1-N,3-N,5-N-tris[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide
SMILESO=C(NCc1cn(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)c1cc(C(=O)NCc2cn(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc(C(=O)NCc2cn(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1
InChIInChI=1S/C42H60N12O21/c55-16-25-28(58)31(61)34(64)40(73-25)70-4-1-52-13-22(46-49-52)10-43-37(67)19-7-20(38(68)44-11-23-14-53(50-47-23)2-5-71-41-35(65)32(62)29(59)26(17-56)74-41)9-21(8-19)39(69)45-12-24-15-54(51-48-24)3-6-72-42-36(66)33(63)30(60)27(18-57)75-42/h7-9,13-15,25-36,40-42,55-66H,1-6,10-12,16-18H2,(H,43,67)(H,44,68)(H,45,69)/t25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,40-,41-,42-/m1/s1
InChIKeyKPKOCSQUYGYVHU-COSZNAJDSA-N
MW1069.00 g/mol
LogP-9.30
Rot. Bonds24

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

1-N,3-N,5-N-tris[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide (PubChem CID 155532264) has the molecular formula C42H60N12O21 and a molecular weight of 1069.00 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide
PubChem CID155532264
Molecular FormulaC42H60N12O21
Molecular Weight1069.00 g/mol
Exact Mass1068.40
IUPAC Name1-N,3-N,5-N-tris[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide
SMILESO=C(NCc1cn(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)c1cc(C(=O)NCc2cn(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc(C(=O)NCc2cn(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1
InChIInChI=1S/C42H60N12O21/c55-16-25-28(58)31(61)34(64)40(73-25)70-4-1-52-13-22(46-49-52)10-43-37(67)19-7-20(38(68)44-11-23-14-53(50-47-23)2-5-71-41-35(65)32(62)29(59)26(17-56)74-41)9-21(8-19)39(69)45-12-24-15-54(51-48-24)3-6-72-42-36(66)33(63)30(60)27(18-57)75-42/h7-9,13-15,25-36,40-42,55-66H,1-6,10-12,16-18H2,(H,43,67)(H,44,68)(H,45,69)/t25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,40-,41-,42-/m1/s1
InChIKeyKPKOCSQUYGYVHU-COSZNAJDSA-N
XLogP-9.30
TPSA477.57 Ų
H-Bond Donors15
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.00
LogP ≤ 5-9.30
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1030

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide (CID 155532264) is 1-N,3-N,5-N-tris[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide is O=C(NCc1cn(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)c1cc(C(=O)NCc2cn(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc(C(=O)NCc2cn(CCO[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-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide?
The InChIKey is KPKOCSQUYGYVHU-COSZNAJDSA-N. The full InChI is InChI=1S/C42H60N12O21/c55-16-25-28(58)31(61)34(64)40(73-25)70-4-1-52-13-22(46-49-52)10-43-37(67)19-7-20(38(68)44-11-23-14-53(50-47-23)2-5-71-41-35(65)32(62)29(59)26(17-56)74-41)9-21(8-19)39(69)45-12-24-15-54(51-48-24)3-6-72-42-36(66)33(63)30(60)27(18-57)75-42/h7-9,13-15,25-36,40-42,55-66H,1-6,10-12,16-18H2,(H,43,67)(H,44,68)(H,45,69)/t25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,40-,41-,42-/m1/s1.
What are the key properties of 1-N,3-N,5-N-tris[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide has a molecular weight of 1069.00 g/mol, XLogP of -9.30, 24 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 155532264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).