[2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate

C14H22N2O8 — CID 4863600

IUPAC[2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate
SMILESCNC(=O)C(CC(OC(C)=O)C(OC(C)=O)C(=O)NC)OC(C)=O
InChIInChI=1S/C14H22N2O8/c1-7(17)22-10(12(14(21)16-5)24-9(3)19)6-11(13(20)15-4)23-8(2)18/h10-12H,6H2,1-5H3,(H,15,20)(H,16,21)
InChIKeyRRCGIUPXSVFSKC-UHFFFAOYSA-N
MW346.34 g/mol
LogP-1.34
Rot. Bonds8

About [2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate

[2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate (PubChem CID 4863600) has the molecular formula C14H22N2O8 and a molecular weight of 346.34 g/mol. Its IUPAC name is [2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate.

Molecular Properties

Compound Name[2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate
PubChem CID4863600
Molecular FormulaC14H22N2O8
Molecular Weight346.34 g/mol
Exact Mass346.14
IUPAC Name[2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate
SMILESCNC(=O)C(CC(OC(C)=O)C(OC(C)=O)C(=O)NC)OC(C)=O
InChIInChI=1S/C14H22N2O8/c1-7(17)22-10(12(14(21)16-5)24-9(3)19)6-11(13(20)15-4)23-8(2)18/h10-12H,6H2,1-5H3,(H,15,20)(H,16,21)
InChIKeyRRCGIUPXSVFSKC-UHFFFAOYSA-N
XLogP-1.34
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate
CID 14135288
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)-6-oxohexyl] acetate
CID 21604996
[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate
CID 42531711
[(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate
CID 102155585
[(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate
CID 102499783
[2,3,4,5-Tetraacetyloxy-6-(decylamino)-6-oxohexyl] acetate
CID 228062
[2,4,5-Triacetyloxy-1,6-bis(cycloheptylamino)-1,6-dioxohexan-3-yl] acetate
CID 2965160
N-Methyl-1,2,3,4-tetra-O-acetyl-beta-d-glucopyranuronamide
CID 539155
[4,5,6-Triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate
CID 58472348
[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-(methylcarbamoyl)oxan-3-yl] acetate
CID 67643474
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-(methylcarbamoyl)oxan-3-yl] acetate
CID 67643803
ethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate
CID 87985284

Frequently Asked Questions

What is the IUPAC name of [2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate?
The IUPAC name of [2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate (CID 4863600) is [2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate.
What is the SMILES notation for [2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate?
The canonical SMILES for [2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate is CNC(=O)C(CC(OC(C)=O)C(OC(C)=O)C(=O)NC)OC(C)=O.
What is the InChIKey of [2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate?
The InChIKey is RRCGIUPXSVFSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O8/c1-7(17)22-10(12(14(21)16-5)24-9(3)19)6-11(13(20)15-4)23-8(2)18/h10-12H,6H2,1-5H3,(H,15,20)(H,16,21).
What are the key properties of [2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate?
[2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate has a molecular weight of 346.34 g/mol, XLogP of -1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate is sourced from PubChem (CID 4863600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).