1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C24H27N3O8S3 — CID 87314983

IUPAC1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCCCCC(C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)c1cc(C(C)SSc2ccccn2)ccc1C(N)=O
InChIInChI=1S/C24H27N3O8S3/c1-3-4-7-17(24(31)35-27-21(28)13-19(23(27)30)38(32,33)34)18-12-15(9-10-16(18)22(25)29)14(2)36-37-20-8-5-6-11-26-20/h5-6,8-12,14,17,19H,3-4,7,13H2,1-2H3,(H2,25,29)(H,32,33,34)
InChIKeyLTTQKXMPVRQLFN-UHFFFAOYSA-N
MW581.69 g/mol
LogP3.43
Rot. Bonds12

About 1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 87314983) has the molecular formula C24H27N3O8S3 and a molecular weight of 581.69 g/mol. Its IUPAC name is 1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID87314983
Molecular FormulaC24H27N3O8S3
Molecular Weight581.69 g/mol
Exact Mass581.10
IUPAC Name1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCCCCC(C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)c1cc(C(C)SSc2ccccn2)ccc1C(N)=O
InChIInChI=1S/C24H27N3O8S3/c1-3-4-7-17(24(31)35-27-21(28)13-19(23(27)30)38(32,33)34)18-12-15(9-10-16(18)22(25)29)14(2)36-37-20-8-5-6-11-26-20/h5-6,8-12,14,17,19H,3-4,7,13H2,1-2H3,(H2,25,29)(H,32,33,34)
InChIKeyLTTQKXMPVRQLFN-UHFFFAOYSA-N
XLogP3.43
TPSA174.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 87314983) is 1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is CCCCC(C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)c1cc(C(C)SSc2ccccn2)ccc1C(N)=O.
What is the InChIKey of 1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is LTTQKXMPVRQLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O8S3/c1-3-4-7-17(24(31)35-27-21(28)13-19(23(27)30)38(32,33)34)18-12-15(9-10-16(18)22(25)29)14(2)36-37-20-8-5-6-11-26-20/h5-6,8-12,14,17,19H,3-4,7,13H2,1-2H3,(H2,25,29)(H,32,33,34).
What are the key properties of 1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 581.69 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 87314983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).