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

C25H41F7N2O4S2 — CID 91694287

IUPACundecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H41F7N2O4S2/c1-4-5-6-7-8-9-10-11-12-15-38-21(36)19(14-17-40-3)33-20(35)18(13-16-39-2)34-22(37)23(26,27)24(28,29)25(30,31)32/h18-19H,4-17H2,1-3H3,(H,33,35)(H,34,37)
InChIKeyOHOLWNKGDATBJR-UHFFFAOYSA-N
MW630.73 g/mol
LogP6.37
Rot. Bonds22

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

undecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 91694287) has the molecular formula C25H41F7N2O4S2 and a molecular weight of 630.73 g/mol. Its IUPAC name is undecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameundecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID91694287
Molecular FormulaC25H41F7N2O4S2
Molecular Weight630.73 g/mol
Exact Mass630.24
IUPAC Nameundecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H41F7N2O4S2/c1-4-5-6-7-8-9-10-11-12-15-38-21(36)19(14-17-40-3)33-20(35)18(13-16-39-2)34-22(37)23(26,27)24(28,29)25(30,31)32/h18-19H,4-17H2,1-3H3,(H,33,35)(H,34,37)
InChIKeyOHOLWNKGDATBJR-UHFFFAOYSA-N
XLogP6.37
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 56.37
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 undecyl 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 undecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of undecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate (CID 91694287) is undecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for undecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for undecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate is CCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of undecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is OHOLWNKGDATBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F7N2O4S2/c1-4-5-6-7-8-9-10-11-12-15-38-21(36)19(14-17-40-3)33-20(35)18(13-16-39-2)34-22(37)23(26,27)24(28,29)25(30,31)32/h18-19H,4-17H2,1-3H3,(H,33,35)(H,34,37).
What are the key properties of undecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
undecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 630.73 g/mol, XLogP of 6.37, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 91694287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).