4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate

C49H92N4O6 — CID 178056142

IUPAC4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate
SMILESCCCCCCCCC(CCCCCC)C(OCCCCCCCC(=O)NC(CCN=C(N)N)C(=O)OCCCCOC(=O)C(CCCC)CCCCCC)=C1CCC1
InChIInChI=1S/C49H92N4O6/c1-5-9-13-16-18-23-31-41(30-21-14-10-6-2)46(42-33-28-34-42)57-38-25-20-17-19-24-35-45(54)53-44(36-37-52-49(50)51)48(56)59-40-27-26-39-58-47(55)43(29-12-8-4)32-22-15-11-7-3/h41,43-44H,5-40H2,1-4H3,(H,53,54)(H4,50,51,52)
InChIKeyAFRWLLBMSIZJQG-UHFFFAOYSA-N
MW833.30 g/mol
LogP11.91
Rot. Bonds41

About 4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate

4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate (PubChem CID 178056142) has the molecular formula C49H92N4O6 and a molecular weight of 833.30 g/mol. Its IUPAC name is 4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate.

Molecular Properties

Compound Name4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate
PubChem CID178056142
Molecular FormulaC49H92N4O6
Molecular Weight833.30 g/mol
Exact Mass832.70
IUPAC Name4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate
SMILESCCCCCCCCC(CCCCCC)C(OCCCCCCCC(=O)NC(CCN=C(N)N)C(=O)OCCCCOC(=O)C(CCCC)CCCCCC)=C1CCC1
InChIInChI=1S/C49H92N4O6/c1-5-9-13-16-18-23-31-41(30-21-14-10-6-2)46(42-33-28-34-42)57-38-25-20-17-19-24-35-45(54)53-44(36-37-52-49(50)51)48(56)59-40-27-26-39-58-47(55)43(29-12-8-4)32-22-15-11-7-3/h41,43-44H,5-40H2,1-4H3,(H,53,54)(H4,50,51,52)
InChIKeyAFRWLLBMSIZJQG-UHFFFAOYSA-N
XLogP11.91
TPSA155.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.30
LogP ≤ 511.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

[4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate
CID 178056319
4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate
CID 178056225
[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
hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
CID 129080029
[6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate
CID 178056334
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid
CID 171116627
acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 72941622
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715

Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate?
The IUPAC name of 4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate (CID 178056142) is 4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate.
What is the SMILES notation for 4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate?
The canonical SMILES for 4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate is CCCCCCCCC(CCCCCC)C(OCCCCCCCC(=O)NC(CCN=C(N)N)C(=O)OCCCCOC(=O)C(CCCC)CCCCCC)=C1CCC1.
What is the InChIKey of 4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate?
The InChIKey is AFRWLLBMSIZJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H92N4O6/c1-5-9-13-16-18-23-31-41(30-21-14-10-6-2)46(42-33-28-34-42)57-38-25-20-17-19-24-35-45(54)53-44(36-37-52-49(50)51)48(56)59-40-27-26-39-58-47(55)43(29-12-8-4)32-22-15-11-7-3/h41,43-44H,5-40H2,1-4H3,(H,53,54)(H4,50,51,52).
What are the key properties of 4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate?
4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate has a molecular weight of 833.30 g/mol, XLogP of 11.91, 41 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate is sourced from PubChem (CID 178056142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).