About [(7S)-3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamic acid
[(7S)-3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamic acid (PubChem CID 174237815) has the molecular formula C25H37N7O5
and a molecular weight of 515.62 g/mol. Its IUPAC name is [(7S)-3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamic acid.
Molecular Properties
| Compound Name | [(7S)-3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamic acid |
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| PubChem CID | 174237815 |
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| Molecular Formula | C25H37N7O5 |
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| Molecular Weight | 515.62 g/mol |
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| Exact Mass | 515.29 |
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| IUPAC Name | [(7S)-3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamic acid |
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| SMILES | N#CC1CCCN1C(=O)CN(C(=O)O)C12CC3C[C@H](CC(OCCOCCn4cc(CN)nn4)(C3)C1)C2 |
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| InChI | InChI=1S/C25H37N7O5/c26-13-20-15-30(29-28-20)4-5-36-6-7-37-25-11-18-8-19(12-25)10-24(9-18,17-25)32(23(34)35)16-22(33)31-3-1-2-21(31)14-27/h15,18-19,21H,1-13,16-17,26H2,(H,34,35)/t18-,19?,21?,24?,25?/m0/s1 |
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| InChIKey | VRLSTHSJBLLOIJ-YPRYVEBZSA-N |
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| XLogP | 1.36 |
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| TPSA | 159.83 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.62 |
| LogP ≤ 5 | 1.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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 [(7S)-3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamic acid?
The IUPAC name of [(7S)-3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamic acid (CID 174237815) is [(7S)-3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(7S)-3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamic acid?
The canonical SMILES for [(7S)-3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamic acid is N#CC1CCCN1C(=O)CN(C(=O)O)C12CC3C[C@H](CC(OCCOCCn4cc(CN)nn4)(C3)C1)C2.
What is the InChIKey of [(7S)-3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamic acid?
The InChIKey is VRLSTHSJBLLOIJ-YPRYVEBZSA-N. The full InChI is InChI=1S/C25H37N7O5/c26-13-20-15-30(29-28-20)4-5-36-6-7-37-25-11-18-8-19(12-25)10-24(9-18,17-25)32(23(34)35)16-22(33)31-3-1-2-21(31)14-27/h15,18-19,21H,1-13,16-17,26H2,(H,34,35)/t18-,19?,21?,24?,25?/m0/s1.
What are the key properties of [(7S)-3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamic acid?
[(7S)-3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamic acid has a molecular weight of 515.62 g/mol, XLogP of 1.36, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 174237815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).