About (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
(4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 146388892) has the molecular formula C26H36N4O7
and a molecular weight of 516.60 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate |
|---|
| PubChem CID | 146388892 |
|---|
| Molecular Formula | C26H36N4O7 |
|---|
| Molecular Weight | 516.60 g/mol |
|---|
| Exact Mass | 516.26 |
|---|
| IUPAC Name | (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate |
|---|
| SMILES | CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCN(C)C(=O)Oc1ccc2c(C)cc(=O)oc2c1 |
|---|
| InChI | InChI=1S/C26H36N4O7/c1-4-5-6-7-8-9-23(32)29-20(16-22(27)31)25(34)28-12-13-30(3)26(35)36-18-10-11-19-17(2)14-24(33)37-21(19)15-18/h10-11,14-15,20H,4-9,12-13,16H2,1-3H3,(H2,27,31)(H,28,34)(H,29,32)/t20-/m1/s1 |
|---|
| InChIKey | LPHLVYVDCWSPOT-HXUWFJFHSA-N |
|---|
| XLogP | 2.37 |
|---|
| TPSA | 161.04 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 516.60 |
| LogP ≤ 5 | 2.37 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'} |
|---|
Analyze (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate 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 (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate (CID 146388892) is (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate is CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCN(C)C(=O)Oc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is LPHLVYVDCWSPOT-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H36N4O7/c1-4-5-6-7-8-9-23(32)29-20(16-22(27)31)25(34)28-12-13-30(3)26(35)36-18-10-11-19-17(2)14-24(33)37-21(19)15-18/h10-11,14-15,20H,4-9,12-13,16H2,1-3H3,(H2,27,31)(H,28,34)(H,29,32)/t20-/m1/s1.
What are the key properties of (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate?
(4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 516.60 g/mol, XLogP of 2.37, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 146388892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).