octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate

C23H39F5N2O4 — CID 91699014

IUPACoctyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
SMILESCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H39F5N2O4/c1-6-7-8-9-10-11-12-34-20(32)18(14-16(4)5)29-19(31)17(13-15(2)3)30-21(33)22(24,25)23(26,27)28/h15-18H,6-14H2,1-5H3,(H,29,31)(H,30,33)
InChIKeyXODXAAKTXPDSFS-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.15
Rot. Bonds16

About octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate

octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate (PubChem CID 91699014) has the molecular formula C23H39F5N2O4 and a molecular weight of 502.57 g/mol. Its IUPAC name is octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate.

Molecular Properties

Compound Nameoctyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
PubChem CID91699014
Molecular FormulaC23H39F5N2O4
Molecular Weight502.57 g/mol
Exact Mass502.28
IUPAC Nameoctyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
SMILESCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H39F5N2O4/c1-6-7-8-9-10-11-12-34-20(32)18(14-16(4)5)29-19(31)17(13-15(2)3)30-21(33)22(24,25)23(26,27)28/h15-18H,6-14H2,1-5H3,(H,29,31)(H,30,33)
InChIKeyXODXAAKTXPDSFS-UHFFFAOYSA-N
XLogP5.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.15
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'}

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Related Compounds

hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 91736790
heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
CID 91740733
nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91727809
heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
CID 91735373
octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
CID 91719484
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
CID 91699008
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
CID 20837558
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
CID 91745353

Frequently Asked Questions

What is the IUPAC name of octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate?
The IUPAC name of octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate (CID 91699014) is octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate.
What is the SMILES notation for octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate?
The canonical SMILES for octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate is CCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate?
The InChIKey is XODXAAKTXPDSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F5N2O4/c1-6-7-8-9-10-11-12-34-20(32)18(14-16(4)5)29-19(31)17(13-15(2)3)30-21(33)22(24,25)23(26,27)28/h15-18H,6-14H2,1-5H3,(H,29,31)(H,30,33).
What are the key properties of octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate?
octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate has a molecular weight of 502.57 g/mol, XLogP of 5.15, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate is sourced from PubChem (CID 91699014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).