4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid

C13H15N3O9S3 — CID 87177043

IUPAC4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid
SMILESO=C(O)CCCSSC1=CC=C([N+](=O)[O-])CN1N1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C13H15N3O9S3/c17-10-6-9(28(23,24)25)13(20)15(10)14-7-8(16(21)22)3-4-11(14)27-26-5-1-2-12(18)19/h3-4,9H,1-2,5-7H2,(H,18,19)(H,23,24,25)
InChIKeyCOMWDIZLHZDYOI-UHFFFAOYSA-N
MW453.48 g/mol
LogP0.48
Rot. Bonds9

About 4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid

4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid (PubChem CID 87177043) has the molecular formula C13H15N3O9S3 and a molecular weight of 453.48 g/mol. Its IUPAC name is 4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid
PubChem CID87177043
Molecular FormulaC13H15N3O9S3
Molecular Weight453.48 g/mol
Exact Mass453.00
IUPAC Name4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid
SMILESO=C(O)CCCSSC1=CC=C([N+](=O)[O-])CN1N1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C13H15N3O9S3/c17-10-6-9(28(23,24)25)13(20)15(10)14-7-8(16(21)22)3-4-11(14)27-26-5-1-2-12(18)19/h3-4,9H,1-2,5-7H2,(H,18,19)(H,23,24,25)
InChIKeyCOMWDIZLHZDYOI-UHFFFAOYSA-N
XLogP0.48
TPSA175.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 50.48
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid?
The IUPAC name of 4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid (CID 87177043) is 4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid.
What is the SMILES notation for 4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid?
The canonical SMILES for 4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid is O=C(O)CCCSSC1=CC=C([N+](=O)[O-])CN1N1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid?
The InChIKey is COMWDIZLHZDYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O9S3/c17-10-6-9(28(23,24)25)13(20)15(10)14-7-8(16(21)22)3-4-11(14)27-26-5-1-2-12(18)19/h3-4,9H,1-2,5-7H2,(H,18,19)(H,23,24,25).
What are the key properties of 4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid?
4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid has a molecular weight of 453.48 g/mol, XLogP of 0.48, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid is sourced from PubChem (CID 87177043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).