Benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate
C44H59NO14 — CID 158828789
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbenzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate
SMILESCC(=O)CCC(=O)CCOCC(COCCC(=O)CCC(=O)OCc1ccccc1)(COCCC(=O)CCC(=O)OCc1ccccc1)COCCC(=O)NCC(C)=O
InChIInChI=1S/C44H59NO14/c1-34(46)13-14-38(48)19-23-54-30-44(33-57-26-22-41(51)45-27-35(2)47,31-55-24-20-39(49)15-17-42(52)58-28-36-9-5-3-6-10-36)32-56-25-21-40(50)16-18-43(53)59-29-37-11-7-4-8-12-37/h3-12H,13-33H2,1-2H3,(H,45,51)
InChIKeyNHKDUKANCSHELT-UHFFFAOYSA-N
MW825.95 g/mol
LogP4.43
Rot. Bonds35
About Benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate
Benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate (PubChem CID 158828789) has the molecular formula C44H59NO14 and a molecular weight of 825.95 g/mol. Its IUPAC name is benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate.
Molecular Properties
| Compound Name | Benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate |
|---|---|
| PubChem CID | 158828789 |
| Molecular Formula | C44H59NO14 |
| Molecular Weight | 825.95 g/mol |
| Exact Mass | 825.39 |
| IUPAC Name | benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate |
| SMILES | CC(=O)CCC(=O)CCOCC(COCCC(=O)CCC(=O)OCc1ccccc1)(COCCC(=O)CCC(=O)OCc1ccccc1)COCCC(=O)NCC(C)=O |
| InChI | InChI=1S/C44H59NO14/c1-34(46)13-14-38(48)19-23-54-30-44(33-57-26-22-41(51)45-27-35(2)47,31-55-24-20-39(49)15-17-42(52)58-28-36-9-5-3-6-10-36)32-56-25-21-40(50)16-18-43(53)59-29-37-11-7-4-8-12-37/h3-12H,13-33H2,1-2H3,(H,45,51) |
| InChIKey | NHKDUKANCSHELT-UHFFFAOYSA-N |
| XLogP | 4.43 |
| TPSA | 203.97 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 59 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 825.95 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate?
The IUPAC name of Benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate (CID 158828789) is benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate.
What is the SMILES notation for Benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate?
The canonical SMILES for Benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate is CC(=O)CCC(=O)CCOCC(COCCC(=O)CCC(=O)OCc1ccccc1)(COCCC(=O)CCC(=O)OCc1ccccc1)COCCC(=O)NCC(C)=O.
What is the InChIKey of Benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate?
The InChIKey is NHKDUKANCSHELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59NO14/c1-34(46)13-14-38(48)19-23-54-30-44(33-57-26-22-41(51)45-27-35(2)47,31-55-24-20-39(49)15-17-42(52)58-28-36-9-5-3-6-10-36)32-56-25-21-40(50)16-18-43(53)59-29-37-11-7-4-8-12-37/h3-12H,13-33H2,1-2H3,(H,45,51).
What are the key properties of Benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate?
Benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate has a molecular weight of 825.95 g/mol, XLogP of 4.43, 35 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate is sourced from PubChem (CID 158828789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158828789 — identifiers, structure, computed properties (public domain)
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