5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride

C14H26FN3O3S — CID 154975784

IUPAC5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride
SMILESNCCCCCNC(=O)CSCC(=O)NCCCCC(=O)F
InChIInChI=1S/C14H26FN3O3S/c15-12(19)6-2-5-9-18-14(21)11-22-10-13(20)17-8-4-1-3-7-16/h1-11,16H2,(H,17,20)(H,18,21)
InChIKeyHEGCKFAEYRAKHP-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.75
Rot. Bonds14

About 5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride

5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride (PubChem CID 154975784) has the molecular formula C14H26FN3O3S and a molecular weight of 335.45 g/mol. Its IUPAC name is 5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride.

Molecular Properties

Compound Name5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride
PubChem CID154975784
Molecular FormulaC14H26FN3O3S
Molecular Weight335.45 g/mol
Exact Mass335.17
IUPAC Name5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride
SMILESNCCCCCNC(=O)CSCC(=O)NCCCCC(=O)F
InChIInChI=1S/C14H26FN3O3S/c15-12(19)6-2-5-9-18-14(21)11-22-10-13(20)17-8-4-1-3-7-16/h1-11,16H2,(H,17,20)(H,18,21)
InChIKeyHEGCKFAEYRAKHP-UHFFFAOYSA-N
XLogP0.75
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride?
The IUPAC name of 5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride (CID 154975784) is 5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride.
What is the SMILES notation for 5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride?
The canonical SMILES for 5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride is NCCCCCNC(=O)CSCC(=O)NCCCCC(=O)F.
What is the InChIKey of 5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride?
The InChIKey is HEGCKFAEYRAKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26FN3O3S/c15-12(19)6-2-5-9-18-14(21)11-22-10-13(20)17-8-4-1-3-7-16/h1-11,16H2,(H,17,20)(H,18,21).
What are the key properties of 5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride?
5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride has a molecular weight of 335.45 g/mol, XLogP of 0.75, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetyl]amino]pentanoyl fluoride is sourced from PubChem (CID 154975784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).