3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide

C19H25N5O6 — CID 155569347

IUPAC3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide
SMILESCCC(=O)Nc1cccc(C(=O)NCc2cn([C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C19H25N5O6/c1-3-14(25)21-12-6-4-5-11(7-12)18(29)20-8-13-9-24(23-22-13)19-17(28)16(27)15(26)10(2)30-19/h4-7,9-10,15-17,19,26-28H,3,8H2,1-2H3,(H,20,29)(H,21,25)/t10-,15+,16+,17-,19-/m0/s1
InChIKeyUAFHJJVURNLPEE-SNLUQYIYSA-N
MW419.44 g/mol
LogP-0.44
Rot. Bonds6

About 3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide

3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide (PubChem CID 155569347) has the molecular formula C19H25N5O6 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide
PubChem CID155569347
Molecular FormulaC19H25N5O6
Molecular Weight419.44 g/mol
Exact Mass419.18
IUPAC Name3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide
SMILESCCC(=O)Nc1cccc(C(=O)NCc2cn([C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C19H25N5O6/c1-3-14(25)21-12-6-4-5-11(7-12)18(29)20-8-13-9-24(23-22-13)19-17(28)16(27)15(26)10(2)30-19/h4-7,9-10,15-17,19,26-28H,3,8H2,1-2H3,(H,20,29)(H,21,25)/t10-,15+,16+,17-,19-/m0/s1
InChIKeyUAFHJJVURNLPEE-SNLUQYIYSA-N
XLogP-0.44
TPSA158.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide?
The IUPAC name of 3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide (CID 155569347) is 3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for 3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide is CCC(=O)Nc1cccc(C(=O)NCc2cn([C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)c1.
What is the InChIKey of 3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide?
The InChIKey is UAFHJJVURNLPEE-SNLUQYIYSA-N. The full InChI is InChI=1S/C19H25N5O6/c1-3-14(25)21-12-6-4-5-11(7-12)18(29)20-8-13-9-24(23-22-13)19-17(28)16(27)15(26)10(2)30-19/h4-7,9-10,15-17,19,26-28H,3,8H2,1-2H3,(H,20,29)(H,21,25)/t10-,15+,16+,17-,19-/m0/s1.
What are the key properties of 3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide?
3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide has a molecular weight of 419.44 g/mol, XLogP of -0.44, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 155569347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).