About (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
(E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54582771) has the molecular formula C33H36N6O4
and a molecular weight of 580.69 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid |
|---|
| PubChem CID | 54582771 |
|---|
| Molecular Formula | C33H36N6O4 |
|---|
| Molecular Weight | 580.69 g/mol |
|---|
| Exact Mass | 580.28 |
|---|
| IUPAC Name | (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid |
|---|
| SMILES | Cn1c(-c2cnc(N)nc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21 |
|---|
| InChI | InChI=1S/C33H36N6O4/c1-33(2,31(43)37-24-13-9-20(10-14-24)11-16-27(40)41)38-30(42)22-12-15-25-26(17-22)39(3)29(23-18-35-32(34)36-19-23)28(25)21-7-5-4-6-8-21/h9-19,21H,4-8H2,1-3H3,(H,37,43)(H,38,42)(H,40,41)(H2,34,35,36)/b16-11+ |
|---|
| InChIKey | AYFXNIDVHAJVIS-LFIBNONCSA-N |
|---|
| XLogP | 5.51 |
|---|
| TPSA | 152.23 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 580.69 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid 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 (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 54582771) is (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2cnc(N)nc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21.
What is the InChIKey of (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is AYFXNIDVHAJVIS-LFIBNONCSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-33(2,31(43)37-24-13-9-20(10-14-24)11-16-27(40)41)38-30(42)22-12-15-25-26(17-22)39(3)29(23-18-35-32(34)36-19-23)28(25)21-7-5-4-6-8-21/h9-19,21H,4-8H2,1-3H3,(H,37,43)(H,38,42)(H,40,41)(H2,34,35,36)/b16-11+.
What are the key properties of (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 580.69 g/mol, XLogP of 5.51, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54582771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).