7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid

C17H24N2O4S2 — CID 88596464

IUPAC7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid
SMILESCC(CCCCCC(=O)O)SSC1C=CC=CN1N1C(=O)CCC1=O
InChIInChI=1S/C17H24N2O4S2/c1-13(7-3-2-4-9-17(22)23)24-25-16-8-5-6-12-18(16)19-14(20)10-11-15(19)21/h5-6,8,12-13,16H,2-4,7,9-11H2,1H3,(H,22,23)
InChIKeyDAZXZPBYBAMSGM-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.57
Rot. Bonds10

About 7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid

7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid (PubChem CID 88596464) has the molecular formula C17H24N2O4S2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid.

Molecular Properties

Compound Name7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid
PubChem CID88596464
Molecular FormulaC17H24N2O4S2
Molecular Weight384.52 g/mol
Exact Mass384.12
IUPAC Name7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid
SMILESCC(CCCCCC(=O)O)SSC1C=CC=CN1N1C(=O)CCC1=O
InChIInChI=1S/C17H24N2O4S2/c1-13(7-3-2-4-9-17(22)23)24-25-16-8-5-6-12-18(16)19-14(20)10-11-15(19)21/h5-6,8,12-13,16H,2-4,7,9-11H2,1H3,(H,22,23)
InChIKeyDAZXZPBYBAMSGM-UHFFFAOYSA-N
XLogP3.57
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid with MolForge

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Related Compounds

[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate
CID 159413263
11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid
CID 87163982
1-hydroxypyrrolidine-2,5-dione;16-methylheptadecanoic acid
CID 175876863
6-cyclopenta-2,4-dien-1-ylhexanoic acid
CID 12645352
19-methylheptatriacontanedioic acid
CID 141009772
16-methylheptadecanoic acid
CID 87200881
1-hydroxypyrrolidine-2,5-dione;tetradecanoic acid
CID 68586351
6-aminohexanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 66780304
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
19-hydroxyicosanoic acid
CID 14535566
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid?
The IUPAC name of 7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid (CID 88596464) is 7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid.
What is the SMILES notation for 7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid?
The canonical SMILES for 7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid is CC(CCCCCC(=O)O)SSC1C=CC=CN1N1C(=O)CCC1=O.
What is the InChIKey of 7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid?
The InChIKey is DAZXZPBYBAMSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S2/c1-13(7-3-2-4-9-17(22)23)24-25-16-8-5-6-12-18(16)19-14(20)10-11-15(19)21/h5-6,8,12-13,16H,2-4,7,9-11H2,1H3,(H,22,23).
What are the key properties of 7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid?
7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid has a molecular weight of 384.52 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid is sourced from PubChem (CID 88596464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).