4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate

C26H48N4O7 — CID 178056225

IUPAC4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate
SMILESCCCCCC(CCC)C(=O)OCCCCOC(=O)C(CCN=C(N)N)NC(=O)CCCCCOC=O
InChIInChI=1S/C26H48N4O7/c1-3-5-7-13-21(12-4-2)24(33)36-18-10-11-19-37-25(34)22(15-16-29-26(27)28)30-23(32)14-8-6-9-17-35-20-31/h20-22H,3-19H2,1-2H3,(H,30,32)(H4,27,28,29)
InChIKeyRVFYELSJAMNKPI-UHFFFAOYSA-N
MW528.69 g/mol
LogP2.73
Rot. Bonds24

About 4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate

4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate (PubChem CID 178056225) has the molecular formula C26H48N4O7 and a molecular weight of 528.69 g/mol. Its IUPAC name is 4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate.

Molecular Properties

Compound Name4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate
PubChem CID178056225
Molecular FormulaC26H48N4O7
Molecular Weight528.69 g/mol
Exact Mass528.35
IUPAC Name4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate
SMILESCCCCCC(CCC)C(=O)OCCCCOC(=O)C(CCN=C(N)N)NC(=O)CCCCCOC=O
InChIInChI=1S/C26H48N4O7/c1-3-5-7-13-21(12-4-2)24(33)36-18-10-11-19-37-25(34)22(15-16-29-26(27)28)30-23(32)14-8-6-9-17-35-20-31/h20-22H,3-19H2,1-2H3,(H,30,32)(H4,27,28,29)
InChIKeyRVFYELSJAMNKPI-UHFFFAOYSA-N
XLogP2.73
TPSA172.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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
[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
hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
CID 129080029
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate
CID 178056142
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
N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide
CID 147790356
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate?
The IUPAC name of 4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate (CID 178056225) is 4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate.
What is the SMILES notation for 4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate?
The canonical SMILES for 4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate is CCCCCC(CCC)C(=O)OCCCCOC(=O)C(CCN=C(N)N)NC(=O)CCCCCOC=O.
What is the InChIKey of 4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate?
The InChIKey is RVFYELSJAMNKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N4O7/c1-3-5-7-13-21(12-4-2)24(33)36-18-10-11-19-37-25(34)22(15-16-29-26(27)28)30-23(32)14-8-6-9-17-35-20-31/h20-22H,3-19H2,1-2H3,(H,30,32)(H4,27,28,29).
What are the key properties of 4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate?
4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate has a molecular weight of 528.69 g/mol, XLogP of 2.73, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate is sourced from PubChem (CID 178056225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).