N-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide

C16H21N5O4 — CID 11416731

IUPACN-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cn(C[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)nn1)c1ccccc1
InChIInChI=1S/C16H21N5O4/c22-9-13-15(24)14(23)12(18-13)8-21-7-11(19-20-21)6-17-16(25)10-4-2-1-3-5-10/h1-5,7,12-15,18,22-24H,6,8-9H2,(H,17,25)/t12-,13-,14-,15-/m1/s1
InChIKeyMDTKEXYMQDUBNQ-KBUPBQIOSA-N
MW347.38 g/mol
LogP-1.74
Rot. Bonds6

About N-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide

N-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide (PubChem CID 11416731) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is N-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide
PubChem CID11416731
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC NameN-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cn(C[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)nn1)c1ccccc1
InChIInChI=1S/C16H21N5O4/c22-9-13-15(24)14(23)12(18-13)8-21-7-11(19-20-21)6-17-16(25)10-4-2-1-3-5-10/h1-5,7,12-15,18,22-24H,6,8-9H2,(H,17,25)/t12-,13-,14-,15-/m1/s1
InChIKeyMDTKEXYMQDUBNQ-KBUPBQIOSA-N
XLogP-1.74
TPSA132.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 5-1.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide?
The IUPAC name of N-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide (CID 11416731) is N-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for N-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide is O=C(NCc1cn(C[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)nn1)c1ccccc1.
What is the InChIKey of N-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide?
The InChIKey is MDTKEXYMQDUBNQ-KBUPBQIOSA-N. The full InChI is InChI=1S/C16H21N5O4/c22-9-13-15(24)14(23)12(18-13)8-21-7-11(19-20-21)6-17-16(25)10-4-2-1-3-5-10/h1-5,7,12-15,18,22-24H,6,8-9H2,(H,17,25)/t12-,13-,14-,15-/m1/s1.
What are the key properties of N-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide?
N-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide has a molecular weight of 347.38 g/mol, XLogP of -1.74, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 11416731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).