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

C26H45F5N2O4 — CID 91699008

IUPACundecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
SMILESCCCCCCCCCCCOC(=O)C(NC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC)C(C)CC
InChIInChI=1S/C26H45F5N2O4/c1-6-9-10-11-12-13-14-15-16-17-37-23(35)21(19(5)8-3)32-22(34)20(18(4)7-2)33-24(36)25(27,28)26(29,30)31/h18-21H,6-17H2,1-5H3,(H,32,34)(H,33,36)
InChIKeyLSBGAJJUJGPTOB-UHFFFAOYSA-N
MW544.65 g/mol
LogP6.32
Rot. Bonds19

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

undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate (PubChem CID 91699008) has the molecular formula C26H45F5N2O4 and a molecular weight of 544.65 g/mol. Its IUPAC name is undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate.

Molecular Properties

Compound Nameundecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
PubChem CID91699008
Molecular FormulaC26H45F5N2O4
Molecular Weight544.65 g/mol
Exact Mass544.33
IUPAC Nameundecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
SMILESCCCCCCCCCCCOC(=O)C(NC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC)C(C)CC
InChIInChI=1S/C26H45F5N2O4/c1-6-9-10-11-12-13-14-15-16-17-37-23(35)21(19(5)8-3)32-22(34)20(18(4)7-2)33-24(36)25(27,28)26(29,30)31/h18-21H,6-17H2,1-5H3,(H,32,34)(H,33,36)
InChIKeyLSBGAJJUJGPTOB-UHFFFAOYSA-N
XLogP6.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 56.32
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 undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate with MolForge

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Related Compounds

heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
CID 91735373
pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
CID 91739983
hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 91736790
octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
CID 91699014
hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837053
octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837054
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
CID 20837558
dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate
CID 91730145
hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
CID 91745353
decyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424613
heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424610

Frequently Asked Questions

What is the IUPAC name of undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate?
The IUPAC name of undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate (CID 91699008) is undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate.
What is the SMILES notation for undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate?
The canonical SMILES for undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate is CCCCCCCCCCCOC(=O)C(NC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC)C(C)CC.
What is the InChIKey of undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate?
The InChIKey is LSBGAJJUJGPTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45F5N2O4/c1-6-9-10-11-12-13-14-15-16-17-37-23(35)21(19(5)8-3)32-22(34)20(18(4)7-2)33-24(36)25(27,28)26(29,30)31/h18-21H,6-17H2,1-5H3,(H,32,34)(H,33,36).
What are the key properties of undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate?
undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate has a molecular weight of 544.65 g/mol, XLogP of 6.32, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate is sourced from PubChem (CID 91699008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).