About (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-1-(prop-2-enylamino)-1λ3-iodinan-3-yl]methyl]imidazol-4-one
(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-1-(prop-2-enylamino)-1λ3-iodinan-3-yl]methyl]imidazol-4-one (PubChem CID 145462155) has the molecular formula C21H37IN4O
and a molecular weight of 488.46 g/mol. Its IUPAC name is (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-1-(prop-2-enylamino)-1λ3-iodinan-3-yl]methyl]imidazol-4-one.
Molecular Properties
| Compound Name | (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-1-(prop-2-enylamino)-1λ3-iodinan-3-yl]methyl]imidazol-4-one |
|---|
| PubChem CID | 145462155 |
|---|
| Molecular Formula | C21H37IN4O |
|---|
| Molecular Weight | 488.46 g/mol |
|---|
| Exact Mass | 488.20 |
|---|
| IUPAC Name | (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-1-(prop-2-enylamino)-1λ3-iodinan-3-yl]methyl]imidazol-4-one |
|---|
| SMILES | C=CCNI1CCC[C@@H](C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1 |
|---|
| InChI | InChI=1S/C21H37IN4O/c1-3-14-24-22-13-7-10-18(16-22)15-21(19(27)26(2)20(23)25-21)12-11-17-8-5-4-6-9-17/h3,17-18,24H,1,4-16H2,2H3,(H2,23,25)/t18-,21+/m0/s1 |
|---|
| InChIKey | DVFIXVFEMOJKGW-GHTZIAJQSA-N |
|---|
| XLogP | 3.87 |
|---|
| TPSA | 70.72 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 27 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 488.46 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'} |
|---|
Analyze (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-1-(prop-2-enylamino)-1λ3-iodinan-3-yl]methyl]imidazol-4-one 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 (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-1-(prop-2-enylamino)-1λ3-iodinan-3-yl]methyl]imidazol-4-one?
The IUPAC name of (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-1-(prop-2-enylamino)-1λ3-iodinan-3-yl]methyl]imidazol-4-one (CID 145462155) is (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-1-(prop-2-enylamino)-1λ3-iodinan-3-yl]methyl]imidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-1-(prop-2-enylamino)-1λ3-iodinan-3-yl]methyl]imidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-1-(prop-2-enylamino)-1λ3-iodinan-3-yl]methyl]imidazol-4-one is C=CCNI1CCC[C@@H](C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1.
What is the InChIKey of (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-1-(prop-2-enylamino)-1λ3-iodinan-3-yl]methyl]imidazol-4-one?
The InChIKey is DVFIXVFEMOJKGW-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H37IN4O/c1-3-14-24-22-13-7-10-18(16-22)15-21(19(27)26(2)20(23)25-21)12-11-17-8-5-4-6-9-17/h3,17-18,24H,1,4-16H2,2H3,(H2,23,25)/t18-,21+/m0/s1.
What are the key properties of (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-1-(prop-2-enylamino)-1λ3-iodinan-3-yl]methyl]imidazol-4-one?
(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-1-(prop-2-enylamino)-1λ3-iodinan-3-yl]methyl]imidazol-4-one has a molecular weight of 488.46 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-1-(prop-2-enylamino)-1λ3-iodinan-3-yl]methyl]imidazol-4-one is sourced from PubChem (CID 145462155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).