About [5-[4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carboxylate
[5-[4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 18397345) has the molecular formula C36H62N10O6
and a molecular weight of 730.96 g/mol. Its IUPAC name is [5-[4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | [5-[4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carboxylate |
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| PubChem CID | 18397345 |
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| Molecular Formula | C36H62N10O6 |
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| Molecular Weight | 730.96 g/mol |
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| Exact Mass | 730.49 |
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| IUPAC Name | [5-[4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carboxylate |
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| SMILES | [H]/N=C(\N)N1CCC(CCC(=O)N2CCN(C(=O)OC3CCCC(OC(=O)N4CCN(C(=O)CCC5CCN(/C(N)=N/[H])CC5)CC4)CCC3)CC2)CC1 |
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| InChI | InChI=1S/C36H62N10O6/c37-33(38)43-15-11-27(12-16-43)7-9-31(47)41-19-23-45(24-20-41)35(49)51-29-3-1-4-30(6-2-5-29)52-36(50)46-25-21-42(22-26-46)32(48)10-8-28-13-17-44(18-14-28)34(39)40/h27-30H,1-26H2,(H3,37,38)(H3,39,40) |
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| InChIKey | BYOZXEFJRSCZIK-UHFFFAOYSA-N |
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| XLogP | 2.41 |
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| TPSA | 205.92 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 730.96 |
| LogP ≤ 5 | 2.41 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of [5-[4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carboxylate (CID 18397345) is [5-[4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for [5-[4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for [5-[4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carboxylate is [H]/N=C(\N)N1CCC(CCC(=O)N2CCN(C(=O)OC3CCCC(OC(=O)N4CCN(C(=O)CCC5CCN(/C(N)=N/[H])CC5)CC4)CCC3)CC2)CC1.
What is the InChIKey of [5-[4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is BYOZXEFJRSCZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N10O6/c37-33(38)43-15-11-27(12-16-43)7-9-31(47)41-19-23-45(24-20-41)35(49)51-29-3-1-4-30(6-2-5-29)52-36(50)46-25-21-42(22-26-46)32(48)10-8-28-13-17-44(18-14-28)34(39)40/h27-30H,1-26H2,(H3,37,38)(H3,39,40).
What are the key properties of [5-[4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carboxylate?
[5-[4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 730.96 g/mol, XLogP of 2.41, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 18397345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).