About 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate
4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate (PubChem CID 160740389) has the molecular formula C30H46N2O10
and a molecular weight of 594.70 g/mol. Its IUPAC name is 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate.
Molecular Properties
| Compound Name | 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate |
|---|
| PubChem CID | 160740389 |
|---|
| Molecular Formula | C30H46N2O10 |
|---|
| Molecular Weight | 594.70 g/mol |
|---|
| Exact Mass | 594.32 |
|---|
| IUPAC Name | 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate |
|---|
| SMILES | CC(C)(C)OC(=O)CCC(CNC(=O)OC(C)(C)C)(CNC(=O)OC(C)(C)C)OC(=O)CCC(=O)Oc1ccccc1 |
|---|
| InChI | InChI=1S/C30H46N2O10/c1-27(2,3)39-24(35)17-18-30(19-31-25(36)41-28(4,5)6,20-32-26(37)42-29(7,8)9)40-23(34)16-15-22(33)38-21-13-11-10-12-14-21/h10-14H,15-20H2,1-9H3,(H,31,36)(H,32,37) |
|---|
| InChIKey | RVMODHGEAUYQHG-UHFFFAOYSA-N |
|---|
| XLogP | 4.83 |
|---|
| TPSA | 155.56 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 594.70 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate 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-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate?
The IUPAC name of 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate (CID 160740389) is 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate.
What is the SMILES notation for 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate?
The canonical SMILES for 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate is CC(C)(C)OC(=O)CCC(CNC(=O)OC(C)(C)C)(CNC(=O)OC(C)(C)C)OC(=O)CCC(=O)Oc1ccccc1.
What is the InChIKey of 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate?
The InChIKey is RVMODHGEAUYQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O10/c1-27(2,3)39-24(35)17-18-30(19-31-25(36)41-28(4,5)6,20-32-26(37)42-29(7,8)9)40-23(34)16-15-22(33)38-21-13-11-10-12-14-21/h10-14H,15-20H2,1-9H3,(H,31,36)(H,32,37).
What are the key properties of 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate?
4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate has a molecular weight of 594.70 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate is sourced from PubChem (CID 160740389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).