About [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate
[3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate (PubChem CID 163812476) has the molecular formula C12H24IN6O2-
and a molecular weight of 411.27 g/mol. Its IUPAC name is [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate.
Molecular Properties
| Compound Name | [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate |
|---|
| PubChem CID | 163812476 |
|---|
| Molecular Formula | C12H24IN6O2- |
|---|
| Molecular Weight | 411.27 g/mol |
|---|
| Exact Mass | 411.10 |
|---|
| IUPAC Name | [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate |
|---|
| SMILES | C=N[I-]N(N)C(C)(C)C(N)(N=C)C(C)(C)OC(=O)C(=C)N |
|---|
| InChI | InChI=1S/C12H24IN6O2/c1-8(14)9(20)21-11(4,5)12(15,17-6)10(2,3)19(16)13-18-7/h1,6-7,14-16H2,2-5H3/q-1 |
|---|
| InChIKey | MPIOTCIHODIIJO-UHFFFAOYSA-N |
|---|
| XLogP | -3.29 |
|---|
| TPSA | 132.32 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 21 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 411.27 |
| LogP ≤ 5 | -3.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'} |
|---|
Analyze [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate 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 [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate?
The IUPAC name of [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate (CID 163812476) is [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate.
What is the SMILES notation for [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate?
The canonical SMILES for [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate is C=N[I-]N(N)C(C)(C)C(N)(N=C)C(C)(C)OC(=O)C(=C)N.
What is the InChIKey of [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate?
The InChIKey is MPIOTCIHODIIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24IN6O2/c1-8(14)9(20)21-11(4,5)12(15,17-6)10(2,3)19(16)13-18-7/h1,6-7,14-16H2,2-5H3/q-1.
What are the key properties of [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate?
[3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate has a molecular weight of 411.27 g/mol, XLogP of -3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate is sourced from PubChem (CID 163812476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).