About (2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-phenyl-N-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-phenyl-N-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide (PubChem CID 22883351) has the molecular formula C31H37N7O2
and a molecular weight of 539.68 g/mol. Its IUPAC name is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-phenyl-N-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide.
Molecular Properties
| Compound Name | (2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-phenyl-N-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide |
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| PubChem CID | 22883351 |
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| Molecular Formula | C31H37N7O2 |
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| Molecular Weight | 539.68 g/mol |
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| Exact Mass | 539.30 |
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| IUPAC Name | (2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-phenyl-N-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide |
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| SMILES | CC(C)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N |
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| InChI | InChI=1S/C31H37N7O2/c1-21(2)38(29(39)27(33-30(40)31(3,4)32)19-16-22-10-6-5-7-11-22)20-23-14-17-24(18-15-23)25-12-8-9-13-26(25)28-34-36-37-35-28/h5-15,17-18,21,27H,16,19-20,32H2,1-4H3,(H,33,40)(H,34,35,36,37)/t27-/m1/s1 |
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| InChIKey | LTXZAMQUAILPDA-HHHXNRCGSA-N |
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| XLogP | 4.13 |
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| TPSA | 129.89 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.68 |
| LogP ≤ 5 | 4.13 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-phenyl-N-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide?
The IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-phenyl-N-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide (CID 22883351) is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-phenyl-N-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide.
What is the SMILES notation for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-phenyl-N-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide?
The canonical SMILES for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-phenyl-N-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide is CC(C)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N.
What is the InChIKey of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-phenyl-N-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide?
The InChIKey is LTXZAMQUAILPDA-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-21(2)38(29(39)27(33-30(40)31(3,4)32)19-16-22-10-6-5-7-11-22)20-23-14-17-24(18-15-23)25-12-8-9-13-26(25)28-34-36-37-35-28/h5-15,17-18,21,27H,16,19-20,32H2,1-4H3,(H,33,40)(H,34,35,36,37)/t27-/m1/s1.
What are the key properties of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-phenyl-N-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide?
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-phenyl-N-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide has a molecular weight of 539.68 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-phenyl-N-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide is sourced from PubChem (CID 22883351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).