About [[1-[1-[1-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite
[[1-[1-[1-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite (PubChem CID 88927394) has the molecular formula C13H21IN4O5S2
and a molecular weight of 504.37 g/mol. Its IUPAC name is [[1-[1-[1-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite.
Molecular Properties
| Compound Name | [[1-[1-[1-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite |
|---|
| PubChem CID | 88927394 |
|---|
| Molecular Formula | C13H21IN4O5S2 |
|---|
| Molecular Weight | 504.37 g/mol |
|---|
| Exact Mass | 504.00 |
|---|
| IUPAC Name | [[1-[1-[1-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite |
|---|
| SMILES | COC(C)C(=O)NC(C)NC(=O)C(C)N1C(=O)CC(NSSI)C1=O |
|---|
| InChI | InChI=1S/C13H21IN4O5S2/c1-6(11(20)15-8(3)16-12(21)7(2)23-4)18-10(19)5-9(13(18)22)17-25-24-14/h6-9,17H,5H2,1-4H3,(H,15,20)(H,16,21) |
|---|
| InChIKey | KBUGXDLMTHDLNQ-UHFFFAOYSA-N |
|---|
| XLogP | 0.35 |
|---|
| TPSA | 116.84 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 25 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 504.37 |
| LogP ≤ 5 | 0.35 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze [[1-[1-[1-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [[1-[1-[1-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite?
The IUPAC name of [[1-[1-[1-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite (CID 88927394) is [[1-[1-[1-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite.
What is the SMILES notation for [[1-[1-[1-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite?
The canonical SMILES for [[1-[1-[1-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite is COC(C)C(=O)NC(C)NC(=O)C(C)N1C(=O)CC(NSSI)C1=O.
What is the InChIKey of [[1-[1-[1-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite?
The InChIKey is KBUGXDLMTHDLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN4O5S2/c1-6(11(20)15-8(3)16-12(21)7(2)23-4)18-10(19)5-9(13(18)22)17-25-24-14/h6-9,17H,5H2,1-4H3,(H,15,20)(H,16,21).
What are the key properties of [[1-[1-[1-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite?
[[1-[1-[1-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite has a molecular weight of 504.37 g/mol, XLogP of 0.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[1-[1-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite is sourced from PubChem (CID 88927394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).