2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid

C24H27N3O8S3 — CID 87094550

IUPAC2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid
SMILESCC(SSc1ccccn1)c1ccccc1C(=O)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C24H27N3O8S3/c1-16(36-37-20-11-6-8-13-25-20)17-9-4-5-10-18(17)23(30)26-14-7-2-3-12-22(29)35-27-21(28)15-19(24(27)31)38(32,33)34/h4-6,8-11,13,16,19H,2-3,7,12,14-15H2,1H3,(H,26,30)(H,32,33,34)
InChIKeyIIRFMIKBXCMIPE-UHFFFAOYSA-N
MW581.69 g/mol
LogP3.35
Rot. Bonds13

About 2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid

2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid (PubChem CID 87094550) has the molecular formula C24H27N3O8S3 and a molecular weight of 581.69 g/mol. Its IUPAC name is 2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid
PubChem CID87094550
Molecular FormulaC24H27N3O8S3
Molecular Weight581.69 g/mol
Exact Mass581.10
IUPAC Name2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid
SMILESCC(SSc1ccccn1)c1ccccc1C(=O)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C24H27N3O8S3/c1-16(36-37-20-11-6-8-13-25-20)17-9-4-5-10-18(17)23(30)26-14-7-2-3-12-22(29)35-27-21(28)15-19(24(27)31)38(32,33)34/h4-6,8-11,13,16,19H,2-3,7,12,14-15H2,1H3,(H,26,30)(H,32,33,34)
InChIKeyIIRFMIKBXCMIPE-UHFFFAOYSA-N
XLogP3.35
TPSA160.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid?
The IUPAC name of 2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid (CID 87094550) is 2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid.
What is the SMILES notation for 2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid?
The canonical SMILES for 2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid is CC(SSc1ccccn1)c1ccccc1C(=O)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid?
The InChIKey is IIRFMIKBXCMIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O8S3/c1-16(36-37-20-11-6-8-13-25-20)17-9-4-5-10-18(17)23(30)26-14-7-2-3-12-22(29)35-27-21(28)15-19(24(27)31)38(32,33)34/h4-6,8-11,13,16,19H,2-3,7,12,14-15H2,1H3,(H,26,30)(H,32,33,34).
What are the key properties of 2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid?
2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid has a molecular weight of 581.69 g/mol, XLogP of 3.35, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxo-1-[6-[[2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoyl]amino]hexanoyloxy]pyrrolidine-3-sulfonic acid is sourced from PubChem (CID 87094550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).