[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid

C34H63F3N4O9 — CID 25270442

IUPAC[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(COC(=O)CCCN)(COC(=O)CCCN)COC(=O)CCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C32H62N4O7.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-28(37)36-32(25-41-29(38)19-15-22-33,26-42-30(39)20-16-23-34)27-43-31(40)21-17-24-35;3-2(4,5)1(6)7/h2-27,33-35H2,1H3,(H,36,37);(H,6,7)
InChIKeyFKUXLRMEECBJJC-UHFFFAOYSA-N
MW728.89 g/mol
LogP4.80
Rot. Bonds30

About [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid

[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid (PubChem CID 25270442) has the molecular formula C34H63F3N4O9 and a molecular weight of 728.89 g/mol. Its IUPAC name is [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
PubChem CID25270442
Molecular FormulaC34H63F3N4O9
Molecular Weight728.89 g/mol
Exact Mass728.45
IUPAC Name[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(COC(=O)CCCN)(COC(=O)CCCN)COC(=O)CCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C32H62N4O7.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-28(37)36-32(25-41-29(38)19-15-22-33,26-42-30(39)20-16-23-34)27-43-31(40)21-17-24-35;3-2(4,5)1(6)7/h2-27,33-35H2,1H3,(H,36,37);(H,6,7)
InChIKeyFKUXLRMEECBJJC-UHFFFAOYSA-N
XLogP4.80
TPSA223.36 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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-(dodecanoylamino)propyl] 4-aminobutanoate
CID 25270103
4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 134205292
[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate
CID 173442555
[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
hexanehydrazide;2,2,2-trifluoroacetic acid
CID 161488585
dodecan-1-amine;2,2,2-trifluoroacetic acid
CID 71401775
[2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate
CID 134399261
2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid
CID 101204578
2,2,2-trifluoroethyl octanoate
CID 14590003

Frequently Asked Questions

What is the IUPAC name of [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid (CID 25270442) is [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid is CCCCCCCCCCCCCCCC(=O)NC(COC(=O)CCCN)(COC(=O)CCCN)COC(=O)CCCN.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is FKUXLRMEECBJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N4O7.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-28(37)36-32(25-41-29(38)19-15-22-33,26-42-30(39)20-16-23-34)27-43-31(40)21-17-24-35;3-2(4,5)1(6)7/h2-27,33-35H2,1H3,(H,36,37);(H,6,7).
What are the key properties of [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid?
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 728.89 g/mol, XLogP of 4.80, 30 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25270442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).