About 2-amino-N-[(1R)-2-(1,3-benzoxazol-2-yl)-1-[1-(1-isocyano-3-phenoxypropan-2-yl)tetrazol-5-yl]ethyl]-2-methylpropanamide
2-amino-N-[(1R)-2-(1,3-benzoxazol-2-yl)-1-[1-(1-isocyano-3-phenoxypropan-2-yl)tetrazol-5-yl]ethyl]-2-methylpropanamide (PubChem CID 59041288) has the molecular formula C24H26N8O3
and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-amino-N-[(1R)-2-(1,3-benzoxazol-2-yl)-1-[1-(1-isocyano-3-phenoxypropan-2-yl)tetrazol-5-yl]ethyl]-2-methylpropanamide.
Molecular Properties
| Compound Name | 2-amino-N-[(1R)-2-(1,3-benzoxazol-2-yl)-1-[1-(1-isocyano-3-phenoxypropan-2-yl)tetrazol-5-yl]ethyl]-2-methylpropanamide |
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| PubChem CID | 59041288 |
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| Molecular Formula | C24H26N8O3 |
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| Molecular Weight | 474.53 g/mol |
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| Exact Mass | 474.21 |
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| IUPAC Name | 2-amino-N-[(1R)-2-(1,3-benzoxazol-2-yl)-1-[1-(1-isocyano-3-phenoxypropan-2-yl)tetrazol-5-yl]ethyl]-2-methylpropanamide |
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| SMILES | [C-]#[N+]CC(COc1ccccc1)n1nnnc1[C@@H](Cc1nc2ccccc2o1)NC(=O)C(C)(C)N |
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| InChI | InChI=1S/C24H26N8O3/c1-24(2,25)23(33)28-19(13-21-27-18-11-7-8-12-20(18)35-21)22-29-30-31-32(22)16(14-26-3)15-34-17-9-5-4-6-10-17/h4-12,16,19H,13-15,25H2,1-2H3,(H,28,33)/t16?,19-/m1/s1 |
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| InChIKey | ZDQDECGYSKOSOA-LRTDYKAYSA-N |
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| XLogP | 2.49 |
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| TPSA | 138.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 474.53 |
| LogP ≤ 5 | 2.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-N-[(1R)-2-(1,3-benzoxazol-2-yl)-1-[1-(1-isocyano-3-phenoxypropan-2-yl)tetrazol-5-yl]ethyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(1R)-2-(1,3-benzoxazol-2-yl)-1-[1-(1-isocyano-3-phenoxypropan-2-yl)tetrazol-5-yl]ethyl]-2-methylpropanamide (CID 59041288) is 2-amino-N-[(1R)-2-(1,3-benzoxazol-2-yl)-1-[1-(1-isocyano-3-phenoxypropan-2-yl)tetrazol-5-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(1R)-2-(1,3-benzoxazol-2-yl)-1-[1-(1-isocyano-3-phenoxypropan-2-yl)tetrazol-5-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(1R)-2-(1,3-benzoxazol-2-yl)-1-[1-(1-isocyano-3-phenoxypropan-2-yl)tetrazol-5-yl]ethyl]-2-methylpropanamide is [C-]#[N+]CC(COc1ccccc1)n1nnnc1[C@@H](Cc1nc2ccccc2o1)NC(=O)C(C)(C)N.
What is the InChIKey of 2-amino-N-[(1R)-2-(1,3-benzoxazol-2-yl)-1-[1-(1-isocyano-3-phenoxypropan-2-yl)tetrazol-5-yl]ethyl]-2-methylpropanamide?
The InChIKey is ZDQDECGYSKOSOA-LRTDYKAYSA-N. The full InChI is InChI=1S/C24H26N8O3/c1-24(2,25)23(33)28-19(13-21-27-18-11-7-8-12-20(18)35-21)22-29-30-31-32(22)16(14-26-3)15-34-17-9-5-4-6-10-17/h4-12,16,19H,13-15,25H2,1-2H3,(H,28,33)/t16?,19-/m1/s1.
What are the key properties of 2-amino-N-[(1R)-2-(1,3-benzoxazol-2-yl)-1-[1-(1-isocyano-3-phenoxypropan-2-yl)tetrazol-5-yl]ethyl]-2-methylpropanamide?
2-amino-N-[(1R)-2-(1,3-benzoxazol-2-yl)-1-[1-(1-isocyano-3-phenoxypropan-2-yl)tetrazol-5-yl]ethyl]-2-methylpropanamide has a molecular weight of 474.53 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R)-2-(1,3-benzoxazol-2-yl)-1-[1-(1-isocyano-3-phenoxypropan-2-yl)tetrazol-5-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 59041288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).