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

C26H48N2O5 — CID 45482333

IUPACethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)OCC
InChIInChI=1S/C26H48N2O5/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-23(29)26(32)28-22(19-8-5-2)25(31)27-21-24(30)33-6-3/h22H,4-21H2,1-3H3,(H,27,31)(H,28,32)/t22-/m0/s1
InChIKeyAJOFBGGNBOTVIR-QFIPXVFZSA-N
MW468.68 g/mol
LogP5.00
Rot. Bonds22

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

ethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate (PubChem CID 45482333) has the molecular formula C26H48N2O5 and a molecular weight of 468.68 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate
PubChem CID45482333
Molecular FormulaC26H48N2O5
Molecular Weight468.68 g/mol
Exact Mass468.36
IUPAC Nameethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)OCC
InChIInChI=1S/C26H48N2O5/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-23(29)26(32)28-22(19-8-5-2)25(31)27-21-24(30)33-6-3/h22H,4-21H2,1-3H3,(H,27,31)(H,28,32)/t22-/m0/s1
InChIKeyAJOFBGGNBOTVIR-QFIPXVFZSA-N
XLogP5.00
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.00
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 ethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate (CID 45482333) is ethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate is CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate?
The InChIKey is AJOFBGGNBOTVIR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H48N2O5/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-23(29)26(32)28-22(19-8-5-2)25(31)27-21-24(30)33-6-3/h22H,4-21H2,1-3H3,(H,27,31)(H,28,32)/t22-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate?
ethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate has a molecular weight of 468.68 g/mol, XLogP of 5.00, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate is sourced from PubChem (CID 45482333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).