About [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate
[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate (PubChem CID 171592374) has the molecular formula C29H45N7O5
and a molecular weight of 571.72 g/mol. Its IUPAC name is [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate.
Molecular Properties
| Compound Name | [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate |
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| PubChem CID | 171592374 |
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| Molecular Formula | C29H45N7O5 |
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| Molecular Weight | 571.72 g/mol |
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| Exact Mass | 571.35 |
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| IUPAC Name | [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate |
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| SMILES | CC(C)(C)N(C(=O)OCC(=O)N1CCC[C@H]1C#N)C12CC3CC(CC(OCCOCCn4cc(CN)nn4)(C3)C1)C2 |
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| InChI | InChI=1S/C29H45N7O5/c1-27(2,3)36(26(38)40-19-25(37)35-6-4-5-24(35)17-31)28-12-21-11-22(13-28)15-29(14-21,20-28)41-10-9-39-8-7-34-18-23(16-30)32-33-34/h18,21-22,24H,4-16,19-20,30H2,1-3H3/t21?,22?,24-,28?,29?/m0/s1 |
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| InChIKey | BSMBGLOKGWOUJF-AFESQUHFSA-N |
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| XLogP | 2.61 |
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| TPSA | 148.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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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 | 571.72 |
| LogP ≤ 5 | 2.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate?
The IUPAC name of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate (CID 171592374) is [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate.
What is the SMILES notation for [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate?
The canonical SMILES for [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate is CC(C)(C)N(C(=O)OCC(=O)N1CCC[C@H]1C#N)C12CC3CC(CC(OCCOCCn4cc(CN)nn4)(C3)C1)C2.
What is the InChIKey of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate?
The InChIKey is BSMBGLOKGWOUJF-AFESQUHFSA-N. The full InChI is InChI=1S/C29H45N7O5/c1-27(2,3)36(26(38)40-19-25(37)35-6-4-5-24(35)17-31)28-12-21-11-22(13-28)15-29(14-21,20-28)41-10-9-39-8-7-34-18-23(16-30)32-33-34/h18,21-22,24H,4-16,19-20,30H2,1-3H3/t21?,22?,24-,28?,29?/m0/s1.
What are the key properties of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate?
[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate has a molecular weight of 571.72 g/mol, XLogP of 2.61, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate is sourced from PubChem (CID 171592374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).