decyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate

C24H39F7N2O4S2 — CID 91694286

IUPACdecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H39F7N2O4S2/c1-4-5-6-7-8-9-10-11-14-37-20(35)18(13-16-39-3)32-19(34)17(12-15-38-2)33-21(36)22(25,26)23(27,28)24(29,30)31/h17-18H,4-16H2,1-3H3,(H,32,34)(H,33,36)
InChIKeyFYPVBUFZIFMFLO-UHFFFAOYSA-N
MW616.71 g/mol
LogP5.98
Rot. Bonds21

About decyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate

decyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 91694286) has the molecular formula C24H39F7N2O4S2 and a molecular weight of 616.71 g/mol. Its IUPAC name is decyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namedecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID91694286
Molecular FormulaC24H39F7N2O4S2
Molecular Weight616.71 g/mol
Exact Mass616.22
IUPAC Namedecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H39F7N2O4S2/c1-4-5-6-7-8-9-10-11-14-37-20(35)18(13-16-39-3)32-19(34)17(12-15-38-2)33-21(36)22(25,26)23(27,28)24(29,30)31/h17-18H,4-16H2,1-3H3,(H,32,34)(H,33,36)
InChIKeyFYPVBUFZIFMFLO-UHFFFAOYSA-N
XLogP5.98
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze decyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 71764069
l-Methionine, n-pentafluoropropionyl-, heptyl ester
CID 91735675
l-Methionine, n-pentafluoropropionyl-, dodecyl ester
CID 91735676
l-Methionine, n-pentafluoropropionyl-, pentadecyl ester
CID 91735678
l-Methionine, n-pentafluoropropionyl-, hexyl ester
CID 91735715
l-Methionine, n-pentafluoropropionyl-, octyl ester
CID 91735754
l-Methionine, n-pentafluoropropionyl-, nonyl ester
CID 91735756
l-Methionine, n-pentafluoropropionyl-, decyl ester
CID 91735758
l-Methionine, n-pentafluoropropionyl-, undecyl ester
CID 91735760
l-Methionine, n-pentafluoropropionyl-, tetradecyl ester
CID 91735761
l-Methionine, n-pentafluoropropionyl-, hexadecyl ester
CID 91735762
l-Methionine, n-heptafluorobutyryl-, pentyl ester
CID 91738764

Frequently Asked Questions

What is the IUPAC name of decyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of decyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate (CID 91694286) is decyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for decyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for decyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate is CCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of decyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is FYPVBUFZIFMFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F7N2O4S2/c1-4-5-6-7-8-9-10-11-14-37-20(35)18(13-16-39-3)32-19(34)17(12-15-38-2)33-21(36)22(25,26)23(27,28)24(29,30)31/h17-18H,4-16H2,1-3H3,(H,32,34)(H,33,36).
What are the key properties of decyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
decyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 616.71 g/mol, XLogP of 5.98, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 91694286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).