[6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate

C35H67N5O6 — CID 178056334

IUPAC[6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate
SMILESCCCCCC(CCC)C(=O)OCCCCCC(=O)NC(CCN=C(N)N)C(=O)NCCCCOC(=O)C(CCC)CCCCC
InChIInChI=1S/C35H67N5O6/c1-5-9-12-20-28(18-7-3)33(43)45-26-16-11-14-22-31(41)40-30(23-25-39-35(36)37)32(42)38-24-15-17-27-46-34(44)29(19-8-4)21-13-10-6-2/h28-30H,5-27H2,1-4H3,(H,38,42)(H,40,41)(H4,36,37,39)
InChIKeyLCNSQYKJGKOMJO-UHFFFAOYSA-N
MW653.95 g/mol
LogP5.67
Rot. Bonds30

About [6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate

[6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate (PubChem CID 178056334) has the molecular formula C35H67N5O6 and a molecular weight of 653.95 g/mol. Its IUPAC name is [6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate.

Molecular Properties

Compound Name[6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate
PubChem CID178056334
Molecular FormulaC35H67N5O6
Molecular Weight653.95 g/mol
Exact Mass653.51
IUPAC Name[6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate
SMILESCCCCCC(CCC)C(=O)OCCCCCC(=O)NC(CCN=C(N)N)C(=O)NCCCCOC(=O)C(CCC)CCCCC
InChIInChI=1S/C35H67N5O6/c1-5-9-12-20-28(18-7-3)33(43)45-26-16-11-14-22-31(41)40-30(23-25-39-35(36)37)32(42)38-24-15-17-27-46-34(44)29(19-8-4)21-13-10-6-2/h28-30H,5-27H2,1-4H3,(H,38,42)(H,40,41)(H4,36,37,39)
InChIKeyLCNSQYKJGKOMJO-UHFFFAOYSA-N
XLogP5.67
TPSA175.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.95
LogP ≤ 55.67
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-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate
CID 178056332
[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-(octylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
CID 135364121

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate?
The IUPAC name of [6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate (CID 178056334) is [6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate.
What is the SMILES notation for [6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate?
The canonical SMILES for [6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate is CCCCCC(CCC)C(=O)OCCCCCC(=O)NC(CCN=C(N)N)C(=O)NCCCCOC(=O)C(CCC)CCCCC.
What is the InChIKey of [6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate?
The InChIKey is LCNSQYKJGKOMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67N5O6/c1-5-9-12-20-28(18-7-3)33(43)45-26-16-11-14-22-31(41)40-30(23-25-39-35(36)37)32(42)38-24-15-17-27-46-34(44)29(19-8-4)21-13-10-6-2/h28-30H,5-27H2,1-4H3,(H,38,42)(H,40,41)(H4,36,37,39).
What are the key properties of [6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate?
[6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate has a molecular weight of 653.95 g/mol, XLogP of 5.67, 30 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-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate is sourced from PubChem (CID 178056334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).