2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate
C48H92N14O21 — CID 157316361
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate
SMILES[H]/N=C(\N)CCCOCCOCCNC(=O)OCC(C)(COC(=O)NCCOCCOCCN=C(N)N)C(=O)OCCOCCOC(=O)C(C)(COC(=O)NCCOCCOCCC/C(N)=N/[H])COC(=O)NCCOCCOCCN=C(N)N
InChIInChI=1S/C48H92N14O21/c1-47(33-80-43(65)59-9-17-73-23-21-69-13-3-5-37(49)50,35-82-45(67)61-11-19-75-27-25-71-15-7-57-41(53)54)39(63)78-31-29-77-30-32-79-40(64)48(2,34-81-44(66)60-10-18-74-24-22-70-14-4-6-38(51)52)36-83-46(68)62-12-20-76-28-26-72-16-8-58-42(55)56/h3-36H2,1-2H3,(H3,49,50)(H3,51,52)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H4,53,54,57)(H4,55,56,58)
InChIKeyGAWPUEJTIRJCIR-UHFFFAOYSA-N
MW1201.34 g/mol
LogP-2.88
Rot. Bonds54
About 2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate
2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate (PubChem CID 157316361) has the molecular formula C48H92N14O21 and a molecular weight of 1201.34 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate.
Molecular Properties
| Compound Name | 2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate |
|---|---|
| PubChem CID | 157316361 |
| Molecular Formula | C48H92N14O21 |
| Molecular Weight | 1201.34 g/mol |
| Exact Mass | 1200.66 |
| IUPAC Name | 2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate |
| SMILES | [H]/N=C(\N)CCCOCCOCCNC(=O)OCC(C)(COC(=O)NCCOCCOCCN=C(N)N)C(=O)OCCOCCOC(=O)C(C)(COC(=O)NCCOCCOCCC/C(N)=N/[H])COC(=O)NCCOCCOCCN=C(N)N |
| InChI | InChI=1S/C48H92N14O21/c1-47(33-80-43(65)59-9-17-73-23-21-69-13-3-5-37(49)50,35-82-45(67)61-11-19-75-27-25-71-15-7-57-41(53)54)39(63)78-31-29-77-30-32-79-40(64)48(2,34-81-44(66)60-10-18-74-24-22-70-14-4-6-38(51)52)36-83-46(68)62-12-20-76-28-26-72-16-8-58-42(55)56/h3-36H2,1-2H3,(H3,49,50)(H3,51,52)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H4,53,54,57)(H4,55,56,58) |
| InChIKey | GAWPUEJTIRJCIR-UHFFFAOYSA-N |
| XLogP | -2.88 |
| TPSA | 517.53 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 83 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1201.34 |
| LogP ≤ 5 | -2.88 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate?
The IUPAC name of 2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate (CID 157316361) is 2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate.
What is the SMILES notation for 2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate?
The canonical SMILES for 2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate is [H]/N=C(\N)CCCOCCOCCNC(=O)OCC(C)(COC(=O)NCCOCCOCCN=C(N)N)C(=O)OCCOCCOC(=O)C(C)(COC(=O)NCCOCCOCCC/C(N)=N/[H])COC(=O)NCCOCCOCCN=C(N)N.
What is the InChIKey of 2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate?
The InChIKey is GAWPUEJTIRJCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92N14O21/c1-47(33-80-43(65)59-9-17-73-23-21-69-13-3-5-37(49)50,35-82-45(67)61-11-19-75-27-25-71-15-7-57-41(53)54)39(63)78-31-29-77-30-32-79-40(64)48(2,34-81-44(66)60-10-18-74-24-22-70-14-4-6-38(51)52)36-83-46(68)62-12-20-76-28-26-72-16-8-58-42(55)56/h3-36H2,1-2H3,(H3,49,50)(H3,51,52)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H4,53,54,57)(H4,55,56,58).
What are the key properties of 2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate?
2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate has a molecular weight of 1201.34 g/mol, XLogP of -2.88, 54 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoyl]oxyethoxy]ethyl 2-[2-[2-(4-amino-4-iminobutoxy)ethoxy]ethylcarbamoyloxymethyl]-3-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylpropanoate is sourced from PubChem (CID 157316361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157316361 — identifiers, structure, computed properties (public domain)
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