propyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate

C17H18F14N2O4 — CID 624395

IUPACpropyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate
SMILESCCCOC(=O)C(CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F14N2O4/c1-2-7-37-9(34)8(33-11(36)13(20,21)15(24,25)17(29,30)31)5-3-4-6-32-10(35)12(18,19)14(22,23)16(26,27)28/h8H,2-7H2,1H3,(H,32,35)(H,33,36)
InChIKeyIBTRIDRBKOQZQH-UHFFFAOYSA-N
MW580.31 g/mol
LogP4.38
Rot. Bonds13

About propyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate

propyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate (PubChem CID 624395) has the molecular formula C17H18F14N2O4 and a molecular weight of 580.31 g/mol. Its IUPAC name is propyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate.

Molecular Properties

Compound Namepropyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate
PubChem CID624395
Molecular FormulaC17H18F14N2O4
Molecular Weight580.31 g/mol
Exact Mass580.10
IUPAC Namepropyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate
SMILESCCCOC(=O)C(CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F14N2O4/c1-2-7-37-9(34)8(33-11(36)13(20,21)15(24,25)17(29,30)31)5-3-4-6-32-10(35)12(18,19)14(22,23)16(26,27)28/h8H,2-7H2,1H3,(H,32,35)(H,33,36)
InChIKeyIBTRIDRBKOQZQH-UHFFFAOYSA-N
XLogP4.38
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.31
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate 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

N-Acetyl-L-lysine methyl ester
CID 2724394
L-Norleucine, N-acetyl-, methyl ester
CID 15610118
L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
N(alpha)-acetylglycyllysyl methyl ester
CID 93061
L-Lysine, N2-acetyl-, methyl ester, hydrochloride (1:1)
CID 2724393
2-Acetylaminohexanoic acid, methyl ester
CID 559361
Pentanoic acid, 2-[(trifluoroacetyl)amino]-5-[(trifluoroacetyl)oxy]-, butyl ester
CID 597069
Butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate
CID 601075
Butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 601872
Hexanedioic acid, 2-[(trifluoroacetyl)amino]-, bis(1-methylpropyl) ester
CID 606512
Ornithine, N,N'-bis(heptafluorobutyryl)-, propyl ester
CID 622251
3-Methylbutyl N-(heptafluorobutyryl)norleucinate
CID 624685

Frequently Asked Questions

What is the IUPAC name of propyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate?
The IUPAC name of propyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate (CID 624395) is propyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate.
What is the SMILES notation for propyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate?
The canonical SMILES for propyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate is CCCOC(=O)C(CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate?
The InChIKey is IBTRIDRBKOQZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F14N2O4/c1-2-7-37-9(34)8(33-11(36)13(20,21)15(24,25)17(29,30)31)5-3-4-6-32-10(35)12(18,19)14(22,23)16(26,27)28/h8H,2-7H2,1H3,(H,32,35)(H,33,36).
What are the key properties of propyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate?
propyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate has a molecular weight of 580.31 g/mol, XLogP of 4.38, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,6-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate is sourced from PubChem (CID 624395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).