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

C28H51F3N4O9 — CID 25269776

IUPAC[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCC(=O)NC(COC(=O)CCCN)(COC(=O)CCCN)COC(=O)CCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C26H50N4O7.C2HF3O2/c1-2-3-4-5-6-7-8-12-22(31)30-26(19-35-23(32)13-9-16-27,20-36-24(33)14-10-17-28)21-37-25(34)15-11-18-29;3-2(4,5)1(6)7/h2-21,27-29H2,1H3,(H,30,31);(H,6,7)
InChIKeyRQSATRFBTGTBFP-UHFFFAOYSA-N
MW644.73 g/mol
LogP2.46
Rot. Bonds24

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

[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid (PubChem CID 25269776) has the molecular formula C28H51F3N4O9 and a molecular weight of 644.73 g/mol. Its IUPAC name is [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
PubChem CID25269776
Molecular FormulaC28H51F3N4O9
Molecular Weight644.73 g/mol
Exact Mass644.36
IUPAC Name[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCC(=O)NC(COC(=O)CCCN)(COC(=O)CCCN)COC(=O)CCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C26H50N4O7.C2HF3O2/c1-2-3-4-5-6-7-8-12-22(31)30-26(19-35-23(32)13-9-16-27,20-36-24(33)14-10-17-28)21-37-25(34)15-11-18-29;3-2(4,5)1(6)7/h2-21,27-29H2,1H3,(H,30,31);(H,6,7)
InChIKeyRQSATRFBTGTBFP-UHFFFAOYSA-N
XLogP2.46
TPSA223.36 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 52.46
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-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25270442
[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-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid (CID 25269776) is [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid is CCCCCCCCCC(=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-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is RQSATRFBTGTBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4O7.C2HF3O2/c1-2-3-4-5-6-7-8-12-22(31)30-26(19-35-23(32)13-9-16-27,20-36-24(33)14-10-17-28)21-37-25(34)15-11-18-29;3-2(4,5)1(6)7/h2-21,27-29H2,1H3,(H,30,31);(H,6,7).
What are the key properties of [3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid?
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 644.73 g/mol, XLogP of 2.46, 24 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-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25269776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).