1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C18H23N3O8S3 — CID 87241469

IUPAC1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCCCCC(C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)c1cccc(SSCCC(N)=O)n1
InChIInChI=1S/C18H23N3O8S3/c1-2-3-5-11(12-6-4-7-15(20-12)31-30-9-8-14(19)22)18(25)29-21-16(23)10-13(17(21)24)32(26,27)28/h4,6-7,11,13H,2-3,5,8-10H2,1H3,(H2,19,22)(H,26,27,28)
InChIKeyUQWXDDCZOYNIRQ-UHFFFAOYSA-N
MW505.60 g/mol
LogP1.44
Rot. Bonds12

About 1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 87241469) has the molecular formula C18H23N3O8S3 and a molecular weight of 505.60 g/mol. Its IUPAC name is 1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID87241469
Molecular FormulaC18H23N3O8S3
Molecular Weight505.60 g/mol
Exact Mass505.06
IUPAC Name1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCCCCC(C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)c1cccc(SSCCC(N)=O)n1
InChIInChI=1S/C18H23N3O8S3/c1-2-3-5-11(12-6-4-7-15(20-12)31-30-9-8-14(19)22)18(25)29-21-16(23)10-13(17(21)24)32(26,27)28/h4,6-7,11,13H,2-3,5,8-10H2,1H3,(H2,19,22)(H,26,27,28)
InChIKeyUQWXDDCZOYNIRQ-UHFFFAOYSA-N
XLogP1.44
TPSA174.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 51.44
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 1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 87241469) is 1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is CCCCC(C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)c1cccc(SSCCC(N)=O)n1.
What is the InChIKey of 1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is UQWXDDCZOYNIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O8S3/c1-2-3-5-11(12-6-4-7-15(20-12)31-30-9-8-14(19)22)18(25)29-21-16(23)10-13(17(21)24)32(26,27)28/h4,6-7,11,13H,2-3,5,8-10H2,1H3,(H2,19,22)(H,26,27,28).
What are the key properties of 1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 505.60 g/mol, XLogP of 1.44, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 87241469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).