About pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate
pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate (PubChem CID 3085227) has the molecular formula C45H55N3O8
and a molecular weight of 765.95 g/mol. Its IUPAC name is pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate.
Molecular Properties
| Compound Name | pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate |
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| PubChem CID | 3085227 |
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| Molecular Formula | C45H55N3O8 |
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| Molecular Weight | 765.95 g/mol |
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| Exact Mass | 765.40 |
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| IUPAC Name | pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate |
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| SMILES | CCCCCOC(=O)Cc1ccc(Cc2ccc(NC(=O)OCCCCOC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCCCC)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C45H55N3O8/c1-3-5-7-27-53-42(49)33-38-13-11-34(12-14-38)31-35-15-21-40(22-16-35)47-44(51)55-29-9-10-30-56-45(52)48-41-25-19-37(20-26-41)32-36-17-23-39(24-18-36)46-43(50)54-28-8-6-4-2/h11-26H,3-10,27-33H2,1-2H3,(H,46,50)(H,47,51)(H,48,52) |
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| InChIKey | CWEFIMQKSZFZNY-UHFFFAOYSA-N |
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| XLogP | 10.46 |
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| TPSA | 141.29 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 765.95 |
| LogP ≤ 5 | 10.46 |
| H-Bond Donors ≤ 5 | 3 |
| 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 pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate?
The IUPAC name of pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate (CID 3085227) is pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate.
What is the SMILES notation for pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate?
The canonical SMILES for pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate is CCCCCOC(=O)Cc1ccc(Cc2ccc(NC(=O)OCCCCOC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate?
The InChIKey is CWEFIMQKSZFZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N3O8/c1-3-5-7-27-53-42(49)33-38-13-11-34(12-14-38)31-35-15-21-40(22-16-35)47-44(51)55-29-9-10-30-56-45(52)48-41-25-19-37(20-26-41)32-36-17-23-39(24-18-36)46-43(50)54-28-8-6-4-2/h11-26H,3-10,27-33H2,1-2H3,(H,46,50)(H,47,51)(H,48,52).
What are the key properties of pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate?
pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate has a molecular weight of 765.95 g/mol, XLogP of 10.46, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate is sourced from PubChem (CID 3085227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).