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

C32H39N5O9 — CID 134274997

IUPAC[(2R,3R,4R,5S)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@@H](O)CN(C)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C32H39N5O9/c1-21(38)44-20-29(45-22(2)39)30(42)31(46-23(3)40)28(41)19-36(4)32(43)24-11-12-27(35-15-24)18-37(16-25-9-5-7-13-33-25)17-26-10-6-8-14-34-26/h5-15,28-31,41-42H,16-20H2,1-4H3/t28-,29+,30+,31+/m0/s1
InChIKeyGAGKFFNKKNWRGR-UJOGNLFBSA-N
MW637.69 g/mol
LogP1.29
Rot. Bonds16

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

[(2R,3R,4R,5S)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate (PubChem CID 134274997) has the molecular formula C32H39N5O9 and a molecular weight of 637.69 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate
PubChem CID134274997
Molecular FormulaC32H39N5O9
Molecular Weight637.69 g/mol
Exact Mass637.27
IUPAC Name[(2R,3R,4R,5S)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@@H](O)CN(C)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C32H39N5O9/c1-21(38)44-20-29(45-22(2)39)30(42)31(46-23(3)40)28(41)19-36(4)32(43)24-11-12-27(35-15-24)18-37(16-25-9-5-7-13-33-25)17-26-10-6-8-14-34-26/h5-15,28-31,41-42H,16-20H2,1-4H3/t28-,29+,30+,31+/m0/s1
InChIKeyGAGKFFNKKNWRGR-UJOGNLFBSA-N
XLogP1.29
TPSA181.58 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate (CID 134274997) is [(2R,3R,4R,5S)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](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)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate?
The InChIKey is GAGKFFNKKNWRGR-UJOGNLFBSA-N. The full InChI is InChI=1S/C32H39N5O9/c1-21(38)44-20-29(45-22(2)39)30(42)31(46-23(3)40)28(41)19-36(4)32(43)24-11-12-27(35-15-24)18-37(16-25-9-5-7-13-33-25)17-26-10-6-8-14-34-26/h5-15,28-31,41-42H,16-20H2,1-4H3/t28-,29+,30+,31+/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate?
[(2R,3R,4R,5S)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate has a molecular weight of 637.69 g/mol, XLogP of 1.29, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate is sourced from PubChem (CID 134274997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).