About benzyl (2S)-2-[[2-[[2-chloro-9-(oxan-2-yl)purin-6-yl]-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
benzyl (2S)-2-[[2-[[2-chloro-9-(oxan-2-yl)purin-6-yl]-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 52946250) has the molecular formula C33H34ClN7O4
and a molecular weight of 628.13 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[[2-chloro-9-(oxan-2-yl)purin-6-yl]-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate.
Molecular Properties
| Compound Name | benzyl (2S)-2-[[2-[[2-chloro-9-(oxan-2-yl)purin-6-yl]-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate |
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| PubChem CID | 52946250 |
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| Molecular Formula | C33H34ClN7O4 |
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| Molecular Weight | 628.13 g/mol |
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| Exact Mass | 627.24 |
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| IUPAC Name | benzyl (2S)-2-[[2-[[2-chloro-9-(oxan-2-yl)purin-6-yl]-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate |
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| SMILES | O=C(CN(c1nc(Cl)nc2c1ncn2C1CCCCO1)C1CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 |
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| InChI | InChI=1S/C33H34ClN7O4/c34-33-38-30(29-31(39-33)41(20-36-29)28-12-6-7-15-44-28)40(23-13-14-23)18-27(42)37-26(32(43)45-19-21-8-2-1-3-9-21)16-22-17-35-25-11-5-4-10-24(22)25/h1-5,8-11,17,20,23,26,28,35H,6-7,12-16,18-19H2,(H,37,42)/t26-,28?/m0/s1 |
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| InChIKey | YOUUWZDQRLCZNM-QODXOHEASA-N |
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| XLogP | 5.10 |
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| TPSA | 127.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 628.13 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of benzyl (2S)-2-[[2-[[2-chloro-9-(oxan-2-yl)purin-6-yl]-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of benzyl (2S)-2-[[2-[[2-chloro-9-(oxan-2-yl)purin-6-yl]-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 52946250) is benzyl (2S)-2-[[2-[[2-chloro-9-(oxan-2-yl)purin-6-yl]-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[[2-chloro-9-(oxan-2-yl)purin-6-yl]-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[[2-chloro-9-(oxan-2-yl)purin-6-yl]-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate is O=C(CN(c1nc(Cl)nc2c1ncn2C1CCCCO1)C1CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[[2-chloro-9-(oxan-2-yl)purin-6-yl]-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is YOUUWZDQRLCZNM-QODXOHEASA-N. The full InChI is InChI=1S/C33H34ClN7O4/c34-33-38-30(29-31(39-33)41(20-36-29)28-12-6-7-15-44-28)40(23-13-14-23)18-27(42)37-26(32(43)45-19-21-8-2-1-3-9-21)16-22-17-35-25-11-5-4-10-24(22)25/h1-5,8-11,17,20,23,26,28,35H,6-7,12-16,18-19H2,(H,37,42)/t26-,28?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[[2-chloro-9-(oxan-2-yl)purin-6-yl]-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
benzyl (2S)-2-[[2-[[2-chloro-9-(oxan-2-yl)purin-6-yl]-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 628.13 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[[2-chloro-9-(oxan-2-yl)purin-6-yl]-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 52946250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).