[(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate

C34H41N5O10 — CID 139496447

IUPAC[(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)CN(C)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C34H41N5O10/c1-22(40)46-21-31(47-23(2)41)33(49-25(4)43)32(48-24(3)42)30(44)20-38(5)34(45)26-12-13-29(37-16-26)19-39(17-27-10-6-8-14-35-27)18-28-11-7-9-15-36-28/h6-16,30-33,44H,17-21H2,1-5H3/t30-,31+,32+,33+/m0/s1
InChIKeyAIERIRJBDHEWGH-LDLFXXLYSA-N
MW679.73 g/mol
LogP1.87
Rot. Bonds17

About [(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate

[(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate (PubChem CID 139496447) has the molecular formula C34H41N5O10 and a molecular weight of 679.73 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate
PubChem CID139496447
Molecular FormulaC34H41N5O10
Molecular Weight679.73 g/mol
Exact Mass679.29
IUPAC Name[(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)CN(C)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C34H41N5O10/c1-22(40)46-21-31(47-23(2)41)33(49-25(4)43)32(48-24(3)42)30(44)20-38(5)34(45)26-12-13-29(37-16-26)19-39(17-27-10-6-8-14-35-27)18-28-11-7-9-15-36-28/h6-16,30-33,44H,17-21H2,1-5H3/t30-,31+,32+,33+/m0/s1
InChIKeyAIERIRJBDHEWGH-LDLFXXLYSA-N
XLogP1.87
TPSA187.65 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.73
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate (CID 139496447) is [(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)CN(C)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate?
The InChIKey is AIERIRJBDHEWGH-LDLFXXLYSA-N. The full InChI is InChI=1S/C34H41N5O10/c1-22(40)46-21-31(47-23(2)41)33(49-25(4)43)32(48-24(3)42)30(44)20-38(5)34(45)26-12-13-29(37-16-26)19-39(17-27-10-6-8-14-35-27)18-28-11-7-9-15-36-28/h6-16,30-33,44H,17-21H2,1-5H3/t30-,31+,32+,33+/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate?
[(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate has a molecular weight of 679.73 g/mol, XLogP of 1.87, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate is sourced from PubChem (CID 139496447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).