methyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate

C20H36N2O6 — CID 10023930

IUPACmethyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)NCCNC(=O)CCCCCCC(=O)OC
InChIInChI=1S/C20H36N2O6/c1-27-19(25)13-9-5-3-7-11-17(23)21-15-16-22-18(24)12-8-4-6-10-14-20(26)28-2/h3-16H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyYGWNJDKKRJKIHC-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.25
Rot. Bonds17

About methyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate

methyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate (PubChem CID 10023930) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate
PubChem CID10023930
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Namemethyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)NCCNC(=O)CCCCCCC(=O)OC
InChIInChI=1S/C20H36N2O6/c1-27-19(25)13-9-5-3-7-11-17(23)21-15-16-22-18(24)12-8-4-6-10-14-20(26)28-2/h3-16H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyYGWNJDKKRJKIHC-UHFFFAOYSA-N
XLogP2.25
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate?
The IUPAC name of methyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate (CID 10023930) is methyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)NCCNC(=O)CCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate?
The InChIKey is YGWNJDKKRJKIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O6/c1-27-19(25)13-9-5-3-7-11-17(23)21-15-16-22-18(24)12-8-4-6-10-14-20(26)28-2/h3-16H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of methyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate?
methyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate has a molecular weight of 400.52 g/mol, XLogP of 2.25, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate is sourced from PubChem (CID 10023930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).