4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide

C24H27N5O7 — CID 10896340

IUPAC4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide
SMILESO=C(NCc1ccccc1)c1nnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1C(=O)NCc1ccccc1
InChIInChI=1S/C24H27N5O7/c30-13-16-19(31)20(32)21(33)24(36-16)29-18(23(35)26-12-15-9-5-2-6-10-15)17(27-28-29)22(34)25-11-14-7-3-1-4-8-14/h1-10,16,19-21,24,30-33H,11-13H2,(H,25,34)(H,26,35)/t16-,19-,20+,21-,24-/m1/s1
InChIKeyBDVVSFCVHUBRNN-OREFEKLXSA-N
MW497.51 g/mol
LogP-0.89
Rot. Bonds8

About 4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide

4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide (PubChem CID 10896340) has the molecular formula C24H27N5O7 and a molecular weight of 497.51 g/mol. Its IUPAC name is 4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide
PubChem CID10896340
Molecular FormulaC24H27N5O7
Molecular Weight497.51 g/mol
Exact Mass497.19
IUPAC Name4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide
SMILESO=C(NCc1ccccc1)c1nnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1C(=O)NCc1ccccc1
InChIInChI=1S/C24H27N5O7/c30-13-16-19(31)20(32)21(33)24(36-16)29-18(23(35)26-12-15-9-5-2-6-10-15)17(27-28-29)22(34)25-11-14-7-3-1-4-8-14/h1-10,16,19-21,24,30-33H,11-13H2,(H,25,34)(H,26,35)/t16-,19-,20+,21-,24-/m1/s1
InChIKeyBDVVSFCVHUBRNN-OREFEKLXSA-N
XLogP-0.89
TPSA179.06 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 5-0.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,2,4-triazole-3-carboxamide
CID 101404243
5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid
CID 11112170
5-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbothioamide
CID 131883924
N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide
CID 52941210
2-(hydroxymethyl)-6-[5-(2-phenylethyl)tetrazol-2-yl]oxane-3,4,5-triol
CID 44816688
4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide
CID 7230651
(2R,3R,4R)-N-benzyl-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 10755113
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol
CID 138520938
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-1,2,4-triazol-3-one
CID 135813144
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
N-benzyl-2-cyclopropylpyrazole-3-carboxamide
CID 83406815

Frequently Asked Questions

What is the IUPAC name of 4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide?
The IUPAC name of 4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide (CID 10896340) is 4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide?
The canonical SMILES for 4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide is O=C(NCc1ccccc1)c1nnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1C(=O)NCc1ccccc1.
What is the InChIKey of 4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide?
The InChIKey is BDVVSFCVHUBRNN-OREFEKLXSA-N. The full InChI is InChI=1S/C24H27N5O7/c30-13-16-19(31)20(32)21(33)24(36-16)29-18(23(35)26-12-15-9-5-2-6-10-15)17(27-28-29)22(34)25-11-14-7-3-1-4-8-14/h1-10,16,19-21,24,30-33H,11-13H2,(H,25,34)(H,26,35)/t16-,19-,20+,21-,24-/m1/s1.
What are the key properties of 4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide?
4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide has a molecular weight of 497.51 g/mol, XLogP of -0.89, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide is sourced from PubChem (CID 10896340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).