6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine

C17H30FN3O4S — CID 142587879

IUPAC6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine
SMILESNCCCCCN.O=CCSC1CC(=O)N(CCCCCC(=O)F)C1=O
InChIInChI=1S/C12H16FNO4S.C5H14N2/c13-10(16)4-2-1-3-5-14-11(17)8-9(12(14)18)19-7-6-15;6-4-2-1-3-5-7/h6,9H,1-5,7-8H2;1-7H2
InChIKeyNWFGURLOXQDQMQ-UHFFFAOYSA-N
MW391.51 g/mol
LogP1.18
Rot. Bonds13

About 6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine

6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine (PubChem CID 142587879) has the molecular formula C17H30FN3O4S and a molecular weight of 391.51 g/mol. Its IUPAC name is 6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine.

Molecular Properties

Compound Name6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine
PubChem CID142587879
Molecular FormulaC17H30FN3O4S
Molecular Weight391.51 g/mol
Exact Mass391.19
IUPAC Name6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine
SMILESNCCCCCN.O=CCSC1CC(=O)N(CCCCCC(=O)F)C1=O
InChIInChI=1S/C12H16FNO4S.C5H14N2/c13-10(16)4-2-1-3-5-14-11(17)8-9(12(14)18)19-7-6-15;6-4-2-1-3-5-7/h6,9H,1-5,7-8H2;1-7H2
InChIKeyNWFGURLOXQDQMQ-UHFFFAOYSA-N
XLogP1.18
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine?
The IUPAC name of 6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine (CID 142587879) is 6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine.
What is the SMILES notation for 6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine?
The canonical SMILES for 6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine is NCCCCCN.O=CCSC1CC(=O)N(CCCCCC(=O)F)C1=O.
What is the InChIKey of 6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine?
The InChIKey is NWFGURLOXQDQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S.C5H14N2/c13-10(16)4-2-1-3-5-14-11(17)8-9(12(14)18)19-7-6-15;6-4-2-1-3-5-7/h6,9H,1-5,7-8H2;1-7H2.
What are the key properties of 6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine?
6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine has a molecular weight of 391.51 g/mol, XLogP of 1.18, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine is sourced from PubChem (CID 142587879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).