N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide
C47H71N6O12PS — CID 168771039
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide
SMILESCC(C)OP([O-])(=S)OCCCCCCNC(=O)CCOCCOCCOCCOCCn1nc2c([nH+]1)-c1ccccc1N(C(=O)CCC(=O)NCCOCCC(=O)C(C)C)Cc1ccccc1-2
InChIInChI=1S/C47H71N6O12PS/c1-36(2)42(54)19-25-59-27-22-49-43(55)17-18-45(57)52-35-38-13-7-8-14-39(38)46-47(40-15-9-10-16-41(40)52)51-53(50-46)23-28-61-30-32-63-34-33-62-31-29-60-26-20-44(56)48-21-11-5-6-12-24-64-66(58,67)65-37(3)4/h7-10,13-16,36-37H,5-6,11-12,17-35H2,1-4H3,(H,48,56)(H,49,55)(H,58,67)
InChIKeyUVWZJQKXDOKXHI-UHFFFAOYSA-N
MW975.16 g/mol
LogP4.57
Rot. Bonds35
About N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide
N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide (PubChem CID 168771039) has the molecular formula C47H71N6O12PS and a molecular weight of 975.16 g/mol. Its IUPAC name is N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide.
Molecular Properties
| Compound Name | N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide |
|---|---|
| PubChem CID | 168771039 |
| Molecular Formula | C47H71N6O12PS |
| Molecular Weight | 975.16 g/mol |
| Exact Mass | 974.46 |
| IUPAC Name | N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide |
| SMILES | CC(C)OP([O-])(=S)OCCCCCCNC(=O)CCOCCOCCOCCOCCn1nc2c([nH+]1)-c1ccccc1N(C(=O)CCC(=O)NCCOCCC(=O)C(C)C)Cc1ccccc1-2 |
| InChI | InChI=1S/C47H71N6O12PS/c1-36(2)42(54)19-25-59-27-22-49-43(55)17-18-45(57)52-35-38-13-7-8-14-39(38)46-47(40-15-9-10-16-41(40)52)51-53(50-46)23-28-61-30-32-63-34-33-62-31-29-60-26-20-44(56)48-21-11-5-6-12-24-64-66(58,67)65-37(3)4/h7-10,13-16,36-37H,5-6,11-12,17-35H2,1-4H3,(H,48,56)(H,49,55)(H,58,67) |
| InChIKey | UVWZJQKXDOKXHI-UHFFFAOYSA-N |
| XLogP | 4.57 |
| TPSA | 215.21 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 67 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 975.16 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?
The IUPAC name of N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide (CID 168771039) is N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide.
What is the SMILES notation for N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?
The canonical SMILES for N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide is CC(C)OP([O-])(=S)OCCCCCCNC(=O)CCOCCOCCOCCOCCn1nc2c([nH+]1)-c1ccccc1N(C(=O)CCC(=O)NCCOCCC(=O)C(C)C)Cc1ccccc1-2.
What is the InChIKey of N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?
The InChIKey is UVWZJQKXDOKXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H71N6O12PS/c1-36(2)42(54)19-25-59-27-22-49-43(55)17-18-45(57)52-35-38-13-7-8-14-39(38)46-47(40-15-9-10-16-41(40)52)51-53(50-46)23-28-61-30-32-63-34-33-62-31-29-60-26-20-44(56)48-21-11-5-6-12-24-64-66(58,67)65-37(3)4/h7-10,13-16,36-37H,5-6,11-12,17-35H2,1-4H3,(H,48,56)(H,49,55)(H,58,67).
What are the key properties of N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?
N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide has a molecular weight of 975.16 g/mol, XLogP of 4.57, 35 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide is sourced from PubChem (CID 168771039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 168771039 — identifiers, structure, computed properties (public domain)
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