Gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate
C39H47GaN2O13 — CID 175904729
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACgallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate
SMILESC=C(C)C(=O)OCCOc1ccc(C(C)(CCC(=O)NCCCCC(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c2ccc(OCCOC(=O)C(=C)C)cc2)cc1.[Ga+3]
InChIInChI=1S/C39H50N2O13.Ga/c1-26(2)37(49)53-22-20-51-30-13-9-28(10-14-30)39(5,29-11-15-31(16-12-29)52-21-23-54-38(50)27(3)4)18-17-33(42)40-19-7-6-8-32(36(47)48)41(24-34(43)44)25-35(45)46;/h9-16,32H,1,3,6-8,17-25H2,2,4-5H3,(H,40,42)(H,43,44)(H,45,46)(H,47,48);/q;+3/p-3
InChIKeyRUCQZOOVIYJUKN-UHFFFAOYSA-K
MW821.53 g/mol
LogP-0.41
Rot. Bonds26
About Gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate
Gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate (PubChem CID 175904729) has the molecular formula C39H47GaN2O13 and a molecular weight of 821.53 g/mol. Its IUPAC name is gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate.
Molecular Properties
| Compound Name | Gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate |
|---|---|
| PubChem CID | 175904729 |
| Molecular Formula | C39H47GaN2O13 |
| Molecular Weight | 821.53 g/mol |
| Exact Mass | 820.23 |
| IUPAC Name | gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate |
| SMILES | C=C(C)C(=O)OCCOc1ccc(C(C)(CCC(=O)NCCCCC(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c2ccc(OCCOC(=O)C(=C)C)cc2)cc1.[Ga+3] |
| InChI | InChI=1S/C39H50N2O13.Ga/c1-26(2)37(49)53-22-20-51-30-13-9-28(10-14-30)39(5,29-11-15-31(16-12-29)52-21-23-54-38(50)27(3)4)18-17-33(42)40-19-7-6-8-32(36(47)48)41(24-34(43)44)25-35(45)46;/h9-16,32H,1,3,6-8,17-25H2,2,4-5H3,(H,40,42)(H,43,44)(H,45,46)(H,47,48);/q;+3/p-3 |
| InChIKey | RUCQZOOVIYJUKN-UHFFFAOYSA-K |
| XLogP | -0.41 |
| TPSA | 223.79 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 55 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 821.53 |
| LogP ≤ 5 | -0.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate?
The IUPAC name of Gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate (CID 175904729) is gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate.
What is the SMILES notation for Gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate?
The canonical SMILES for Gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate is C=C(C)C(=O)OCCOc1ccc(C(C)(CCC(=O)NCCCCC(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c2ccc(OCCOC(=O)C(=C)C)cc2)cc1.[Ga+3].
What is the InChIKey of Gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate?
The InChIKey is RUCQZOOVIYJUKN-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H50N2O13.Ga/c1-26(2)37(49)53-22-20-51-30-13-9-28(10-14-30)39(5,29-11-15-31(16-12-29)52-21-23-54-38(50)27(3)4)18-17-33(42)40-19-7-6-8-32(36(47)48)41(24-34(43)44)25-35(45)46;/h9-16,32H,1,3,6-8,17-25H2,2,4-5H3,(H,40,42)(H,43,44)(H,45,46)(H,47,48);/q;+3/p-3.
What are the key properties of Gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate?
Gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate has a molecular weight of 821.53 g/mol, XLogP of -0.41, 26 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for Gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate is sourced from PubChem (CID 175904729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 175904729 — identifiers, structure, computed properties (public domain)
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