methyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate

C25H46N2O5 — CID 45482340

IUPACmethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)OC
InChIInChI=1S/C25H46N2O5/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-22(28)25(31)27-21(18-7-5-2)24(30)26-20-23(29)32-3/h21H,4-20H2,1-3H3,(H,26,30)(H,27,31)/t21-/m0/s1
InChIKeyRJDORONJUPKRHY-NRFANRHFSA-N
MW454.65 g/mol
LogP4.61
Rot. Bonds21

About methyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate

methyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate (PubChem CID 45482340) has the molecular formula C25H46N2O5 and a molecular weight of 454.65 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate
PubChem CID45482340
Molecular FormulaC25H46N2O5
Molecular Weight454.65 g/mol
Exact Mass454.34
IUPAC Namemethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)OC
InChIInChI=1S/C25H46N2O5/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-22(28)25(31)27-21(18-7-5-2)24(30)26-20-23(29)32-3/h21H,4-20H2,1-3H3,(H,26,30)(H,27,31)/t21-/m0/s1
InChIKeyRJDORONJUPKRHY-NRFANRHFSA-N
XLogP4.61
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.65
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate (CID 45482340) is methyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate is CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate?
The InChIKey is RJDORONJUPKRHY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H46N2O5/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-22(28)25(31)27-21(18-7-5-2)24(30)26-20-23(29)32-3/h21H,4-20H2,1-3H3,(H,26,30)(H,27,31)/t21-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate?
methyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate has a molecular weight of 454.65 g/mol, XLogP of 4.61, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate is sourced from PubChem (CID 45482340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).