[6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate

C41H79N5O6 — CID 178056332

IUPAC[6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCCCC(=O)NC(CCN=C(N)N)C(=O)NCCCCCCCCOC(=O)C(CCC)CCCCC
InChIInChI=1S/C41H79N5O6/c1-5-9-12-19-27-35(25-11-7-3)40(50)52-33-23-17-20-28-37(47)46-36(29-31-45-41(42)43)38(48)44-30-21-15-13-14-16-22-32-51-39(49)34(24-8-4)26-18-10-6-2/h34-36H,5-33H2,1-4H3,(H,44,48)(H,46,47)(H4,42,43,45)
InChIKeyPKDWBGRWDBHCHG-UHFFFAOYSA-N
MW738.11 g/mol
LogP8.01
Rot. Bonds36

About [6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate

[6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate (PubChem CID 178056332) has the molecular formula C41H79N5O6 and a molecular weight of 738.11 g/mol. Its IUPAC name is [6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate.

Molecular Properties

Compound Name[6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate
PubChem CID178056332
Molecular FormulaC41H79N5O6
Molecular Weight738.11 g/mol
Exact Mass737.60
IUPAC Name[6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCCCC(=O)NC(CCN=C(N)N)C(=O)NCCCCCCCCOC(=O)C(CCC)CCCCC
InChIInChI=1S/C41H79N5O6/c1-5-9-12-19-27-35(25-11-7-3)40(50)52-33-23-17-20-28-37(47)46-36(29-31-45-41(42)43)38(48)44-30-21-15-13-14-16-22-32-51-39(49)34(24-8-4)26-18-10-6-2/h34-36H,5-33H2,1-4H3,(H,44,48)(H,46,47)(H4,42,43,45)
InChIKeyPKDWBGRWDBHCHG-UHFFFAOYSA-N
XLogP8.01
TPSA175.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.11
LogP ≤ 58.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

[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-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate
CID 178056334
[4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate
CID 178056319
N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide
CID 137448530
4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate
CID 178056225
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
CID 135364189
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
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-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
CID 135363774

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate?
The IUPAC name of [6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate (CID 178056332) is [6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate.
What is the SMILES notation for [6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate?
The canonical SMILES for [6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate is CCCCCCC(CCCC)C(=O)OCCCCCC(=O)NC(CCN=C(N)N)C(=O)NCCCCCCCCOC(=O)C(CCC)CCCCC.
What is the InChIKey of [6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate?
The InChIKey is PKDWBGRWDBHCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79N5O6/c1-5-9-12-19-27-35(25-11-7-3)40(50)52-33-23-17-20-28-37(47)46-36(29-31-45-41(42)43)38(48)44-30-21-15-13-14-16-22-32-51-39(49)34(24-8-4)26-18-10-6-2/h34-36H,5-33H2,1-4H3,(H,44,48)(H,46,47)(H4,42,43,45).
What are the key properties of [6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate?
[6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate has a molecular weight of 738.11 g/mol, XLogP of 8.01, 36 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate is sourced from PubChem (CID 178056332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).