[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate

C28H54N4O7 — CID 25270103

IUPAC[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate
SMILESCCCCCCCCCCCC(=O)NC(COC(=O)CCCN)(COC(=O)CCCN)COC(=O)CCCN
InChIInChI=1S/C28H54N4O7/c1-2-3-4-5-6-7-8-9-10-14-24(33)32-28(21-37-25(34)15-11-18-29,22-38-26(35)16-12-19-30)23-39-27(36)17-13-20-31/h2-23,29-31H2,1H3,(H,32,33)
InChIKeyQZEFWTDYUKQJAA-UHFFFAOYSA-N
MW558.76 g/mol
LogP2.61
Rot. Bonds26

About [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate

[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate (PubChem CID 25270103) has the molecular formula C28H54N4O7 and a molecular weight of 558.76 g/mol. Its IUPAC name is [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate.

Molecular Properties

Compound Name[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate
PubChem CID25270103
Molecular FormulaC28H54N4O7
Molecular Weight558.76 g/mol
Exact Mass558.40
IUPAC Name[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate
SMILESCCCCCCCCCCCC(=O)NC(COC(=O)CCCN)(COC(=O)CCCN)COC(=O)CCCN
InChIInChI=1S/C28H54N4O7/c1-2-3-4-5-6-7-8-9-10-14-24(33)32-28(21-37-25(34)15-11-18-29,22-38-26(35)16-12-19-30)23-39-27(36)17-13-20-31/h2-23,29-31H2,1H3,(H,32,33)
InChIKeyQZEFWTDYUKQJAA-UHFFFAOYSA-N
XLogP2.61
TPSA186.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.76
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25269776
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25270442
[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate
CID 173442555
4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 134205292
[3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate
CID 102336416
[2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate
CID 101219690
N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride
CID 24905581
[2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate
CID 134399261
N-[3-(aminomethyl)pentan-3-yl]octanamide
CID 63767635
(Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride
CID 24905450
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745

Frequently Asked Questions

What is the IUPAC name of [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate?
The IUPAC name of [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate (CID 25270103) is [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate.
What is the SMILES notation for [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate?
The canonical SMILES for [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate is CCCCCCCCCCCC(=O)NC(COC(=O)CCCN)(COC(=O)CCCN)COC(=O)CCCN.
What is the InChIKey of [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate?
The InChIKey is QZEFWTDYUKQJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N4O7/c1-2-3-4-5-6-7-8-9-10-14-24(33)32-28(21-37-25(34)15-11-18-29,22-38-26(35)16-12-19-30)23-39-27(36)17-13-20-31/h2-23,29-31H2,1H3,(H,32,33).
What are the key properties of [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate?
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate has a molecular weight of 558.76 g/mol, XLogP of 2.61, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate is sourced from PubChem (CID 25270103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).