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

C54H78N12O33 — CID 56669557

IUPAC1-N,3-N,5-N-tris[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)nn1)c1cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)[C@H]3O)nn2)c1
InChIInChI=1S/C54H78N12O33/c67-10-22-28(73)31(76)40(85)52(94-22)97-43-25(13-70)91-49(37(82)34(43)79)64-7-19(58-61-64)4-55-46(88)16-1-17(47(89)56-5-20-8-65(62-59-20)50-38(83)35(80)44(26(14-71)92-50)98-53-41(86)32(77)29(74)23(11-68)95-53)3-18(2-16)48(90)57-6-21-9-66(63-60-21)51-39(84)36(81)45(27(15-72)93-51)99-54-42(87)33(78)30(75)24(12-69)96-54/h1-3,7-9,22-45,49-54,67-87H,4-6,10-15H2,(H,55,88)(H,56,89)(H,57,90)/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36?,37-,38-,39-,40-,41-,42-,43+,44+,45+,49-,50-,51-,52+,53+,54+/m1/s1
InChIKeyVHHITLCVSCSYOW-CKMXWDLLSA-N
MW1423.27 g/mol
LogP-15.36
Rot. Bonds24

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

1-N,3-N,5-N-tris[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide (PubChem CID 56669557) has the molecular formula C54H78N12O33 and a molecular weight of 1423.27 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide
PubChem CID56669557
Molecular FormulaC54H78N12O33
Molecular Weight1423.27 g/mol
Exact Mass1422.48
IUPAC Name1-N,3-N,5-N-tris[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)nn1)c1cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)[C@H]3O)nn2)c1
InChIInChI=1S/C54H78N12O33/c67-10-22-28(73)31(76)40(85)52(94-22)97-43-25(13-70)91-49(37(82)34(43)79)64-7-19(58-61-64)4-55-46(88)16-1-17(47(89)56-5-20-8-65(62-59-20)50-38(83)35(80)44(26(14-71)92-50)98-53-41(86)32(77)29(74)23(11-68)95-53)3-18(2-16)48(90)57-6-21-9-66(63-60-21)51-39(84)36(81)45(27(15-72)93-51)99-54-42(87)33(78)30(75)24(12-69)96-54/h1-3,7-9,22-45,49-54,67-87H,4-6,10-15H2,(H,55,88)(H,56,89)(H,57,90)/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36?,37-,38-,39-,40-,41-,42-,43+,44+,45+,49-,50-,51-,52+,53+,54+/m1/s1
InChIKeyVHHITLCVSCSYOW-CKMXWDLLSA-N
XLogP-15.36
TPSA687.33 Ų
H-Bond Donors24
H-Bond Acceptors42
Rotatable Bonds24
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.27
LogP ≤ 5-15.36
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1042

Analyze 1-N,3-N,5-N-tris[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]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-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide (CID 56669557) is 1-N,3-N,5-N-tris[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)nn1)c1cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)[C@H]3O)nn2)c1.
What is the InChIKey of 1-N,3-N,5-N-tris[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide?
The InChIKey is VHHITLCVSCSYOW-CKMXWDLLSA-N. The full InChI is InChI=1S/C54H78N12O33/c67-10-22-28(73)31(76)40(85)52(94-22)97-43-25(13-70)91-49(37(82)34(43)79)64-7-19(58-61-64)4-55-46(88)16-1-17(47(89)56-5-20-8-65(62-59-20)50-38(83)35(80)44(26(14-71)92-50)98-53-41(86)32(77)29(74)23(11-68)95-53)3-18(2-16)48(90)57-6-21-9-66(63-60-21)51-39(84)36(81)45(27(15-72)93-51)99-54-42(87)33(78)30(75)24(12-69)96-54/h1-3,7-9,22-45,49-54,67-87H,4-6,10-15H2,(H,55,88)(H,56,89)(H,57,90)/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36?,37-,38-,39-,40-,41-,42-,43+,44+,45+,49-,50-,51-,52+,53+,54+/m1/s1.
What are the key properties of 1-N,3-N,5-N-tris[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide has a molecular weight of 1423.27 g/mol, XLogP of -15.36, 24 rotatable bonds, 24 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris[[1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methyl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 56669557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).