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

C28H44N2O10 — CID 2965160

IUPAC[2,4,5-triacetyloxy-1,6-bis(cycloheptylamino)-1,6-dioxohexan-3-yl] acetate
SMILESCC(=O)OC(C(=O)NC1CCCCCC1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)NC1CCCCCC1
InChIInChI=1S/C28H44N2O10/c1-17(31)37-23(25(39-19(3)33)27(35)29-21-13-9-5-6-10-14-21)24(38-18(2)32)26(40-20(4)34)28(36)30-22-15-11-7-8-12-16-22/h21-26H,5-16H2,1-4H3,(H,29,35)(H,30,36)
InChIKeyXQZLNYADHFMINB-UHFFFAOYSA-N
MW568.66 g/mol
LogP2.39
Rot. Bonds11

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

[2,4,5-triacetyloxy-1,6-bis(cycloheptylamino)-1,6-dioxohexan-3-yl] acetate (PubChem CID 2965160) has the molecular formula C28H44N2O10 and a molecular weight of 568.66 g/mol. Its IUPAC name is [2,4,5-triacetyloxy-1,6-bis(cycloheptylamino)-1,6-dioxohexan-3-yl] acetate.

Molecular Properties

Compound Name[2,4,5-triacetyloxy-1,6-bis(cycloheptylamino)-1,6-dioxohexan-3-yl] acetate
PubChem CID2965160
Molecular FormulaC28H44N2O10
Molecular Weight568.66 g/mol
Exact Mass568.30
IUPAC Name[2,4,5-triacetyloxy-1,6-bis(cycloheptylamino)-1,6-dioxohexan-3-yl] acetate
SMILESCC(=O)OC(C(=O)NC1CCCCCC1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)NC1CCCCCC1
InChIInChI=1S/C28H44N2O10/c1-17(31)37-23(25(39-19(3)33)27(35)29-21-13-9-5-6-10-14-21)24(38-18(2)32)26(40-20(4)34)28(36)30-22-15-11-7-8-12-16-22/h21-26H,5-16H2,1-4H3,(H,29,35)(H,30,36)
InChIKeyXQZLNYADHFMINB-UHFFFAOYSA-N
XLogP2.39
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 52.39
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 [2,4,5-triacetyloxy-1,6-bis(cycloheptylamino)-1,6-dioxohexan-3-yl] acetate?
The IUPAC name of [2,4,5-triacetyloxy-1,6-bis(cycloheptylamino)-1,6-dioxohexan-3-yl] acetate (CID 2965160) is [2,4,5-triacetyloxy-1,6-bis(cycloheptylamino)-1,6-dioxohexan-3-yl] acetate.
What is the SMILES notation for [2,4,5-triacetyloxy-1,6-bis(cycloheptylamino)-1,6-dioxohexan-3-yl] acetate?
The canonical SMILES for [2,4,5-triacetyloxy-1,6-bis(cycloheptylamino)-1,6-dioxohexan-3-yl] acetate is CC(=O)OC(C(=O)NC1CCCCCC1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)NC1CCCCCC1.
What is the InChIKey of [2,4,5-triacetyloxy-1,6-bis(cycloheptylamino)-1,6-dioxohexan-3-yl] acetate?
The InChIKey is XQZLNYADHFMINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O10/c1-17(31)37-23(25(39-19(3)33)27(35)29-21-13-9-5-6-10-14-21)24(38-18(2)32)26(40-20(4)34)28(36)30-22-15-11-7-8-12-16-22/h21-26H,5-16H2,1-4H3,(H,29,35)(H,30,36).
What are the key properties of [2,4,5-triacetyloxy-1,6-bis(cycloheptylamino)-1,6-dioxohexan-3-yl] acetate?
[2,4,5-triacetyloxy-1,6-bis(cycloheptylamino)-1,6-dioxohexan-3-yl] acetate has a molecular weight of 568.66 g/mol, XLogP of 2.39, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,5-triacetyloxy-1,6-bis(cycloheptylamino)-1,6-dioxohexan-3-yl] acetate is sourced from PubChem (CID 2965160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).