About 4-[[4-[[4-(pentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
4-[[4-[[4-(pentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 3086063) has the molecular formula C43H76N4O8
and a molecular weight of 777.10 g/mol. Its IUPAC name is 4-[[4-[[4-(pentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.
Molecular Properties
| Compound Name | 4-[[4-[[4-(pentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate |
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| PubChem CID | 3086063 |
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| Molecular Formula | C43H76N4O8 |
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| Molecular Weight | 777.10 g/mol |
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| Exact Mass | 776.57 |
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| IUPAC Name | 4-[[4-[[4-(pentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate |
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| SMILES | CCCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCCCOC(=O)NC3CCC(CC4CCC(NC(=O)OCCCC)CC4)CC3)CC2)CC1 |
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| InChI | InChI=1S/C43H76N4O8/c1-3-5-7-27-53-41(49)45-37-20-12-33(13-21-37)31-35-16-24-39(25-17-35)47-43(51)55-29-9-8-28-54-42(50)46-38-22-14-34(15-23-38)30-32-10-18-36(19-11-32)44-40(48)52-26-6-4-2/h32-39H,3-31H2,1-2H3,(H,44,48)(H,45,49)(H,46,50)(H,47,51) |
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| InChIKey | DSUFPYCILZXJFF-UHFFFAOYSA-N |
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| XLogP | 9.68 |
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| TPSA | 153.32 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 777.10 |
| LogP ≤ 5 | 9.68 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[[4-(pentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The IUPAC name of 4-[[4-[[4-(pentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (CID 3086063) is 4-[[4-[[4-(pentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for 4-[[4-[[4-(pentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for 4-[[4-[[4-(pentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is CCCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCCCOC(=O)NC3CCC(CC4CCC(NC(=O)OCCCC)CC4)CC3)CC2)CC1.
What is the InChIKey of 4-[[4-[[4-(pentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The InChIKey is DSUFPYCILZXJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76N4O8/c1-3-5-7-27-53-41(49)45-37-20-12-33(13-21-37)31-35-16-24-39(25-17-35)47-43(51)55-29-9-8-28-54-42(50)46-38-22-14-34(15-23-38)30-32-10-18-36(19-11-32)44-40(48)52-26-6-4-2/h32-39H,3-31H2,1-2H3,(H,44,48)(H,45,49)(H,46,50)(H,47,51).
What are the key properties of 4-[[4-[[4-(pentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
4-[[4-[[4-(pentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 777.10 g/mol, XLogP of 9.68, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(pentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 3086063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).