[[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite

C16H25IN4O6S3 — CID 88927470

IUPAC[[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite
SMILESCOC(C)C(=O)NCCC(=O)NC(C)NC(=O)C(C)N1C(=O)CC(SSSI)C1=O
InChIInChI=1S/C16H25IN4O6S3/c1-8(21-13(23)7-11(16(21)26)28-30-29-17)14(24)20-10(3)19-12(22)5-6-18-15(25)9(2)27-4/h8-11H,5-7H2,1-4H3,(H,18,25)(H,19,22)(H,20,24)
InChIKeyLCLIVAKLPIAYBT-UHFFFAOYSA-N
MW592.50 g/mol
LogP1.00
Rot. Bonds12

About [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite

[[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite (PubChem CID 88927470) has the molecular formula C16H25IN4O6S3 and a molecular weight of 592.50 g/mol. Its IUPAC name is [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite.

Molecular Properties

Compound Name[[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite
PubChem CID88927470
Molecular FormulaC16H25IN4O6S3
Molecular Weight592.50 g/mol
Exact Mass592.00
IUPAC Name[[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite
SMILESCOC(C)C(=O)NCCC(=O)NC(C)NC(=O)C(C)N1C(=O)CC(SSSI)C1=O
InChIInChI=1S/C16H25IN4O6S3/c1-8(21-13(23)7-11(16(21)26)28-30-29-17)14(24)20-10(3)19-12(22)5-6-18-15(25)9(2)27-4/h8-11H,5-7H2,1-4H3,(H,18,25)(H,19,22)(H,20,24)
InChIKeyLCLIVAKLPIAYBT-UHFFFAOYSA-N
XLogP1.00
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.50
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite?
The IUPAC name of [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite (CID 88927470) is [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite.
What is the SMILES notation for [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite?
The canonical SMILES for [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite is COC(C)C(=O)NCCC(=O)NC(C)NC(=O)C(C)N1C(=O)CC(SSSI)C1=O.
What is the InChIKey of [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite?
The InChIKey is LCLIVAKLPIAYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25IN4O6S3/c1-8(21-13(23)7-11(16(21)26)28-30-29-17)14(24)20-10(3)19-12(22)5-6-18-15(25)9(2)27-4/h8-11H,5-7H2,1-4H3,(H,18,25)(H,19,22)(H,20,24).
What are the key properties of [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite?
[[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite has a molecular weight of 592.50 g/mol, XLogP of 1.00, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]disulfanyl] thiohypoiodite is sourced from PubChem (CID 88927470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).