dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate

C32H64N4O3 — CID 162209351

IUPACdodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate
SMILESCCCCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)CC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H64N4O3/c1-3-5-7-9-11-13-15-17-19-21-25-35-31(38)29(24-23-26-36-32(33)34)28-30(37)39-27-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,35,38)(H4,33,34,36)/t29-/m1/s1
InChIKeyZSQBRLWQQJBQBA-GDLZYMKVSA-N
MW552.89 g/mol
LogP7.55
Rot. Bonds29

About dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate

dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate (PubChem CID 162209351) has the molecular formula C32H64N4O3 and a molecular weight of 552.89 g/mol. Its IUPAC name is dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate.

Molecular Properties

Compound Namedodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate
PubChem CID162209351
Molecular FormulaC32H64N4O3
Molecular Weight552.89 g/mol
Exact Mass552.50
IUPAC Namedodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate
SMILESCCCCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)CC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H64N4O3/c1-3-5-7-9-11-13-15-17-19-21-25-35-31(38)29(24-23-26-36-32(33)34)28-30(37)39-27-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,35,38)(H4,33,34,36)/t29-/m1/s1
InChIKeyZSQBRLWQQJBQBA-GDLZYMKVSA-N
XLogP7.55
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride
CID 158737975
(2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide
CID 160806867
tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate
CID 159122046
[6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate
CID 178056334
[6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate
CID 178056342
[6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate
CID 178056332
(2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride
CID 135364136
5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride
CID 135364199
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876

Frequently Asked Questions

What is the IUPAC name of dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate?
The IUPAC name of dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate (CID 162209351) is dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate.
What is the SMILES notation for dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate?
The canonical SMILES for dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate is CCCCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)CC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate?
The InChIKey is ZSQBRLWQQJBQBA-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H64N4O3/c1-3-5-7-9-11-13-15-17-19-21-25-35-31(38)29(24-23-26-36-32(33)34)28-30(37)39-27-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,35,38)(H4,33,34,36)/t29-/m1/s1.
What are the key properties of dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate?
dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate has a molecular weight of 552.89 g/mol, XLogP of 7.55, 29 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate is sourced from PubChem (CID 162209351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).