methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate

C29H58N4O4 — CID 14445907

IUPACmethyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C29H58N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27(34)32-25(20-16-18-23-30)28(35)33-26(29(36)37-2)21-17-19-24-31/h25-26H,3-24,30-31H2,1-2H3,(H,32,34)(H,33,35)/t25-,26-/m0/s1
InChIKeyUFSYQYJZUFEOEN-UIOOFZCWSA-N
MW526.81 g/mol
LogP4.87
Rot. Bonds26

About methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate

methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate (PubChem CID 14445907) has the molecular formula C29H58N4O4 and a molecular weight of 526.81 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate
PubChem CID14445907
Molecular FormulaC29H58N4O4
Molecular Weight526.81 g/mol
Exact Mass526.45
IUPAC Namemethyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C29H58N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27(34)32-25(20-16-18-23-30)28(35)33-26(29(36)37-2)21-17-19-24-31/h25-26H,3-24,30-31H2,1-2H3,(H,32,34)(H,33,35)/t25-,26-/m0/s1
InChIKeyUFSYQYJZUFEOEN-UIOOFZCWSA-N
XLogP4.87
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.81
LogP ≤ 54.87
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 methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate (CID 14445907) is methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)OC.
What is the InChIKey of methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate?
The InChIKey is UFSYQYJZUFEOEN-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H58N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27(34)32-25(20-16-18-23-30)28(35)33-26(29(36)37-2)21-17-19-24-31/h25-26H,3-24,30-31H2,1-2H3,(H,32,34)(H,33,35)/t25-,26-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate?
methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate has a molecular weight of 526.81 g/mol, XLogP of 4.87, 26 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoate is sourced from PubChem (CID 14445907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).