[(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate

C16H24N2O10 — CID 102155585

IUPAC[(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate
SMILESCNC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NC
InChIInChI=1S/C16H24N2O10/c1-7(19)25-11(13(15(23)17-5)27-9(3)21)12(26-8(2)20)14(16(24)18-6)28-10(4)22/h11-14H,1-6H3,(H,17,23)(H,18,24)/t11-,12-,13-,14+/m0/s1
InChIKeyQBCDTEDPFRHQJU-XDQVBPFNSA-N
MW404.37 g/mol
LogP-1.79
Rot. Bonds9

About [(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate

[(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate (PubChem CID 102155585) has the molecular formula C16H24N2O10 and a molecular weight of 404.37 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate
PubChem CID102155585
Molecular FormulaC16H24N2O10
Molecular Weight404.37 g/mol
Exact Mass404.14
IUPAC Name[(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate
SMILESCNC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NC
InChIInChI=1S/C16H24N2O10/c1-7(19)25-11(13(15(23)17-5)27-9(3)21)12(26-8(2)20)14(16(24)18-6)28-10(4)22/h11-14H,1-6H3,(H,17,23)(H,18,24)/t11-,12-,13-,14+/m0/s1
InChIKeyQBCDTEDPFRHQJU-XDQVBPFNSA-N
XLogP-1.79
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate (CID 102155585) is [(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate is CNC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NC.
What is the InChIKey of [(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate?
The InChIKey is QBCDTEDPFRHQJU-XDQVBPFNSA-N. The full InChI is InChI=1S/C16H24N2O10/c1-7(19)25-11(13(15(23)17-5)27-9(3)21)12(26-8(2)20)14(16(24)18-6)28-10(4)22/h11-14H,1-6H3,(H,17,23)(H,18,24)/t11-,12-,13-,14+/m0/s1.
What are the key properties of [(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate?
[(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate has a molecular weight of 404.37 g/mol, XLogP of -1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-2,4,5-triacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate is sourced from PubChem (CID 102155585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).