About (2R)-2-[(1-benzyl-8-cyano-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carbonyl)amino]-3-phenylpropanoic acid
(2R)-2-[(1-benzyl-8-cyano-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 86714112) has the molecular formula C32H24N4O5
and a molecular weight of 544.57 g/mol. Its IUPAC name is (2R)-2-[(1-benzyl-8-cyano-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carbonyl)amino]-3-phenylpropanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[(1-benzyl-8-cyano-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carbonyl)amino]-3-phenylpropanoic acid |
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| PubChem CID | 86714112 |
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| Molecular Formula | C32H24N4O5 |
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| Molecular Weight | 544.57 g/mol |
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| Exact Mass | 544.17 |
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| IUPAC Name | (2R)-2-[(1-benzyl-8-cyano-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carbonyl)amino]-3-phenylpropanoic acid |
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| SMILES | N#Cc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)c(O)c2cc(-c3ccccc3)c(=O)n(Cc3ccccc3)c12 |
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| InChI | InChI=1S/C32H24N4O5/c33-18-26-28-24(29(37)27(34-26)30(38)35-25(32(40)41)16-20-10-4-1-5-11-20)17-23(22-14-8-3-9-15-22)31(39)36(28)19-21-12-6-2-7-13-21/h1-15,17,25,37H,16,19H2,(H,35,38)(H,40,41)/t25-/m1/s1 |
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| InChIKey | XRSLFRKALFGFNK-RUZDIDTESA-N |
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| XLogP | 4.11 |
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| TPSA | 145.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.57 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[(1-benzyl-8-cyano-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(1-benzyl-8-cyano-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carbonyl)amino]-3-phenylpropanoic acid (CID 86714112) is (2R)-2-[(1-benzyl-8-cyano-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(1-benzyl-8-cyano-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(1-benzyl-8-cyano-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carbonyl)amino]-3-phenylpropanoic acid is N#Cc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)c(O)c2cc(-c3ccccc3)c(=O)n(Cc3ccccc3)c12.
What is the InChIKey of (2R)-2-[(1-benzyl-8-cyano-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is XRSLFRKALFGFNK-RUZDIDTESA-N. The full InChI is InChI=1S/C32H24N4O5/c33-18-26-28-24(29(37)27(34-26)30(38)35-25(32(40)41)16-20-10-4-1-5-11-20)17-23(22-14-8-3-9-15-22)31(39)36(28)19-21-12-6-2-7-13-21/h1-15,17,25,37H,16,19H2,(H,35,38)(H,40,41)/t25-/m1/s1.
What are the key properties of (2R)-2-[(1-benzyl-8-cyano-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carbonyl)amino]-3-phenylpropanoic acid?
(2R)-2-[(1-benzyl-8-cyano-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 544.57 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-benzyl-8-cyano-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 86714112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).