About 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(isoquinoline-1-carbonylamino)hexanedioate
1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(isoquinoline-1-carbonylamino)hexanedioate (PubChem CID 57109700) has the molecular formula C37H35N3O6
and a molecular weight of 617.70 g/mol. Its IUPAC name is 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(isoquinoline-1-carbonylamino)hexanedioate.
Molecular Properties
| Compound Name | 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(isoquinoline-1-carbonylamino)hexanedioate |
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| PubChem CID | 57109700 |
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| Molecular Formula | C37H35N3O6 |
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| Molecular Weight | 617.70 g/mol |
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| Exact Mass | 617.25 |
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| IUPAC Name | 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(isoquinoline-1-carbonylamino)hexanedioate |
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| SMILES | NC(=O)C[C@H](Cc1ccc2ccccc2c1)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1nccc2ccccc12 |
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| InChI | InChI=1S/C37H35N3O6/c38-33(41)23-30(22-26-17-18-27-11-4-5-13-29(27)21-26)46-37(44)32(15-8-16-34(42)45-24-25-9-2-1-3-10-25)40-36(43)35-31-14-7-6-12-28(31)19-20-39-35/h1-7,9-14,17-21,30,32H,8,15-16,22-24H2,(H2,38,41)(H,40,43)/t30-,32-/m0/s1 |
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| InChIKey | IBAJQJJJXAUKDG-CDZUIXILSA-N |
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| XLogP | 5.43 |
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| TPSA | 137.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 617.70 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(isoquinoline-1-carbonylamino)hexanedioate?
The IUPAC name of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(isoquinoline-1-carbonylamino)hexanedioate (CID 57109700) is 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(isoquinoline-1-carbonylamino)hexanedioate.
What is the SMILES notation for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(isoquinoline-1-carbonylamino)hexanedioate?
The canonical SMILES for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(isoquinoline-1-carbonylamino)hexanedioate is NC(=O)C[C@H](Cc1ccc2ccccc2c1)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1nccc2ccccc12.
What is the InChIKey of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(isoquinoline-1-carbonylamino)hexanedioate?
The InChIKey is IBAJQJJJXAUKDG-CDZUIXILSA-N. The full InChI is InChI=1S/C37H35N3O6/c38-33(41)23-30(22-26-17-18-27-11-4-5-13-29(27)21-26)46-37(44)32(15-8-16-34(42)45-24-25-9-2-1-3-10-25)40-36(43)35-31-14-7-6-12-28(31)19-20-39-35/h1-7,9-14,17-21,30,32H,8,15-16,22-24H2,(H2,38,41)(H,40,43)/t30-,32-/m0/s1.
What are the key properties of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(isoquinoline-1-carbonylamino)hexanedioate?
1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(isoquinoline-1-carbonylamino)hexanedioate has a molecular weight of 617.70 g/mol, XLogP of 5.43, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(isoquinoline-1-carbonylamino)hexanedioate is sourced from PubChem (CID 57109700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).