ethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride

C30H61ClN4O4 — CID 54599380

IUPACethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)OCC.Cl
InChIInChI=1S/C30H60N4O4.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-23-28(35)33-26(21-17-19-24-31)29(36)34-27(22-18-20-25-32)30(37)38-4-2;/h26-27H,3-25,31-32H2,1-2H3,(H,33,35)(H,34,36);1H
InChIKeyLRQXVDQQIMMBTL-UHFFFAOYSA-N
MW577.30 g/mol
LogP5.68
Rot. Bonds27

About ethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride

ethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride (PubChem CID 54599380) has the molecular formula C30H61ClN4O4 and a molecular weight of 577.30 g/mol. Its IUPAC name is ethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride
PubChem CID54599380
Molecular FormulaC30H61ClN4O4
Molecular Weight577.30 g/mol
Exact Mass576.44
IUPAC Nameethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)OCC.Cl
InChIInChI=1S/C30H60N4O4.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-23-28(35)33-26(21-17-19-24-31)29(36)34-27(22-18-20-25-32)30(37)38-4-2;/h26-27H,3-25,31-32H2,1-2H3,(H,33,35)(H,34,36);1H
InChIKeyLRQXVDQQIMMBTL-UHFFFAOYSA-N
XLogP5.68
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.30
LogP ≤ 55.68
H-Bond Donors ≤ 54
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 ethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride?
The IUPAC name of ethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride (CID 54599380) is ethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride.
What is the SMILES notation for ethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride?
The canonical SMILES for ethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride is CCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)OCC.Cl.
What is the InChIKey of ethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride?
The InChIKey is LRQXVDQQIMMBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N4O4.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-23-28(35)33-26(21-17-19-24-31)29(36)34-27(22-18-20-25-32)30(37)38-4-2;/h26-27H,3-25,31-32H2,1-2H3,(H,33,35)(H,34,36);1H.
What are the key properties of ethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride?
ethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride has a molecular weight of 577.30 g/mol, XLogP of 5.68, 27 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate;hydrochloride is sourced from PubChem (CID 54599380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).