2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid

C15H17N3O9S3 — CID 90806811

IUPAC2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid
SMILESCC(C)(CCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)SSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C15H17N3O9S3/c1-15(2,29-28-11-4-3-9(8-16-11)18(22)23)6-5-13(20)27-17-12(19)7-10(14(17)21)30(24,25)26/h3-4,7-8,19,21H,5-6H2,1-2H3,(H,24,25,26)
InChIKeyHYORFUZKRXTSIR-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.40
Rot. Bonds9

About 2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid

2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid (PubChem CID 90806811) has the molecular formula C15H17N3O9S3 and a molecular weight of 479.51 g/mol. Its IUPAC name is 2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid
PubChem CID90806811
Molecular FormulaC15H17N3O9S3
Molecular Weight479.51 g/mol
Exact Mass479.01
IUPAC Name2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid
SMILESCC(C)(CCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)SSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C15H17N3O9S3/c1-15(2,29-28-11-4-3-9(8-16-11)18(22)23)6-5-13(20)27-17-12(19)7-10(14(17)21)30(24,25)26/h3-4,7-8,19,21H,5-6H2,1-2H3,(H,24,25,26)
InChIKeyHYORFUZKRXTSIR-UHFFFAOYSA-N
XLogP2.40
TPSA182.09 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid?
The IUPAC name of 2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid (CID 90806811) is 2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid.
What is the SMILES notation for 2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid?
The canonical SMILES for 2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid is CC(C)(CCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)SSc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid?
The InChIKey is HYORFUZKRXTSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O9S3/c1-15(2,29-28-11-4-3-9(8-16-11)18(22)23)6-5-13(20)27-17-12(19)7-10(14(17)21)30(24,25)26/h3-4,7-8,19,21H,5-6H2,1-2H3,(H,24,25,26).
What are the key properties of 2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid?
2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid has a molecular weight of 479.51 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid is sourced from PubChem (CID 90806811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).