(3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one

C29H34N8O5 — CID 134275053

IUPAC(3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one
SMILESO=C1O[C@H](Cn2cc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nn2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C29H34N8O5/c38-26-25(42-29(41)28(40)27(26)39)20-37-19-24(33-34-37)18-36(17-23-9-3-6-12-32-23)14-13-35(15-21-7-1-4-10-30-21)16-22-8-2-5-11-31-22/h1-12,19,25-28,38-40H,13-18,20H2/t25-,26+,27+,28-/m1/s1
InChIKeyBZGABHTVFXQYKD-WXIAYYLYSA-N
MW574.64 g/mol
LogP0.18
Rot. Bonds13

About (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one

(3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one (PubChem CID 134275053) has the molecular formula C29H34N8O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one
PubChem CID134275053
Molecular FormulaC29H34N8O5
Molecular Weight574.64 g/mol
Exact Mass574.27
IUPAC Name(3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one
SMILESO=C1O[C@H](Cn2cc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nn2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C29H34N8O5/c38-26-25(42-29(41)28(40)27(26)39)20-37-19-24(33-34-37)18-36(17-23-9-3-6-12-32-23)14-13-35(15-21-7-1-4-10-30-21)16-22-8-2-5-11-31-22/h1-12,19,25-28,38-40H,13-18,20H2/t25-,26+,27+,28-/m1/s1
InChIKeyBZGABHTVFXQYKD-WXIAYYLYSA-N
XLogP0.18
TPSA162.85 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one?
The IUPAC name of (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one (CID 134275053) is (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one is O=C1O[C@H](Cn2cc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nn2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one?
The InChIKey is BZGABHTVFXQYKD-WXIAYYLYSA-N. The full InChI is InChI=1S/C29H34N8O5/c38-26-25(42-29(41)28(40)27(26)39)20-37-19-24(33-34-37)18-36(17-23-9-3-6-12-32-23)14-13-35(15-21-7-1-4-10-30-21)16-22-8-2-5-11-31-22/h1-12,19,25-28,38-40H,13-18,20H2/t25-,26+,27+,28-/m1/s1.
What are the key properties of (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one?
(3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one has a molecular weight of 574.64 g/mol, XLogP of 0.18, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one is sourced from PubChem (CID 134275053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).