About benzyl (2S)-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate
benzyl (2S)-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 24789285) has the molecular formula C27H30N4O6
and a molecular weight of 506.56 g/mol. Its IUPAC name is benzyl (2S)-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate.
Molecular Properties
| Compound Name | benzyl (2S)-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate |
|---|
| PubChem CID | 24789285 |
|---|
| Molecular Formula | C27H30N4O6 |
|---|
| Molecular Weight | 506.56 g/mol |
|---|
| Exact Mass | 506.22 |
|---|
| IUPAC Name | benzyl (2S)-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate |
|---|
| SMILES | CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 |
|---|
| InChI | InChI=1S/C27H30N4O6/c1-27(2,3)37-21(32)15-28-24(33)22-23(30-17-29-22)25(34)31-20(14-18-10-6-4-7-11-18)26(35)36-16-19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3,(H,28,33)(H,29,30)(H,31,34)/t20-/m0/s1 |
|---|
| InChIKey | VGLNRRAIPMBEPR-FQEVSTJZSA-N |
|---|
| XLogP | 2.57 |
|---|
| TPSA | 139.48 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 506.56 |
| LogP ≤ 5 | 2.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze benzyl (2S)-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate 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 benzyl (2S)-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate (CID 24789285) is benzyl (2S)-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is VGLNRRAIPMBEPR-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-27(2,3)37-21(32)15-28-24(33)22-23(30-17-29-22)25(34)31-20(14-18-10-6-4-7-11-18)26(35)36-16-19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3,(H,28,33)(H,29,30)(H,31,34)/t20-/m0/s1.
What are the key properties of benzyl (2S)-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 506.56 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 24789285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).