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

C31H62N4O4 — CID 3044820

IUPACmethyl (2S)-6-amino-2-[[(2S)-6-amino-2-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate
SMILESCCCCCCCCCCCCCCC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C31H62N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-18-23-31(2,3)30(38)35-26(21-16-19-24-32)28(36)34-27(29(37)39-4)22-17-20-25-33/h26-27H,5-25,32-33H2,1-4H3,(H,34,36)(H,35,38)/t26-,27-/m0/s1
InChIKeyJDJRTJDEXMOYSH-SVBPBHIXSA-N
MW554.86 g/mol
LogP5.50
Rot. Bonds26

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

methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate (PubChem CID 3044820) has the molecular formula C31H62N4O4 and a molecular weight of 554.86 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[(2S)-6-amino-2-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate
PubChem CID3044820
Molecular FormulaC31H62N4O4
Molecular Weight554.86 g/mol
Exact Mass554.48
IUPAC Namemethyl (2S)-6-amino-2-[[(2S)-6-amino-2-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate
SMILESCCCCCCCCCCCCCCC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C31H62N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-18-23-31(2,3)30(38)35-26(21-16-19-24-32)28(36)34-27(29(37)39-4)22-17-20-25-33/h26-27H,5-25,32-33H2,1-4H3,(H,34,36)(H,35,38)/t26-,27-/m0/s1
InChIKeyJDJRTJDEXMOYSH-SVBPBHIXSA-N
XLogP5.50
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 55.50
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-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate (CID 3044820) is methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate is CCCCCCCCCCCCCCC(C)(C)C(=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-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate?
The InChIKey is JDJRTJDEXMOYSH-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H62N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-18-23-31(2,3)30(38)35-26(21-16-19-24-32)28(36)34-27(29(37)39-4)22-17-20-25-33/h26-27H,5-25,32-33H2,1-4H3,(H,34,36)(H,35,38)/t26-,27-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate?
methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate has a molecular weight of 554.86 g/mol, XLogP of 5.50, 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-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate is sourced from PubChem (CID 3044820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).