Disodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
C40H44B2N4Na2O14 — CID 156631612
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACdisodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
SMILESN[C@@H](C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1)c1ccccc1.N[C@@H](C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/2C20H22BN2O7.2Na/c2*22-17(12-4-2-1-3-5-12)19(24)23-10-14(11-23)29-15-7-6-13-8-9-21(27,28)30-18(13)16(15)20(25)26;;/h2*1-7,14,17,27-28H,8-11,22H2,(H,25,26);;/q2*-1;2*+1/t2*17-;;/m11../s1
InChIKeyPOCHOSXRTRDMMO-ASWWNZGLSA-N
MW872.41 g/mol
LogP-4.93
Rot. Bonds10
About Disodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
Disodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) (PubChem CID 156631612) has the molecular formula C40H44B2N4Na2O14 and a molecular weight of 872.41 g/mol. Its IUPAC name is disodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid).
Molecular Properties
| Compound Name | Disodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) |
|---|---|
| PubChem CID | 156631612 |
| Molecular Formula | C40H44B2N4Na2O14 |
| Molecular Weight | 872.41 g/mol |
| Exact Mass | 872.28 |
| IUPAC Name | disodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) |
| SMILES | N[C@@H](C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1)c1ccccc1.N[C@@H](C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1)c1ccccc1.[Na+].[Na+] |
| InChI | InChI=1S/2C20H22BN2O7.2Na/c2*22-17(12-4-2-1-3-5-12)19(24)23-10-14(11-23)29-15-7-6-13-8-9-21(27,28)30-18(13)16(15)20(25)26;;/h2*1-7,14,17,27-28H,8-11,22H2,(H,25,26);;/q2*-1;2*+1/t2*17-;;/m11../s1 |
| InChIKey | POCHOSXRTRDMMO-ASWWNZGLSA-N |
| XLogP | -4.93 |
| TPSA | 285.10 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 62 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 872.41 |
| LogP ≤ 5 | -4.93 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Disodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?
The IUPAC name of Disodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) (CID 156631612) is disodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid).
What is the SMILES notation for Disodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?
The canonical SMILES for Disodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) is N[C@@H](C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1)c1ccccc1.N[C@@H](C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1)c1ccccc1.[Na+].[Na+].
What is the InChIKey of Disodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?
The InChIKey is POCHOSXRTRDMMO-ASWWNZGLSA-N. The full InChI is InChI=1S/2C20H22BN2O7.2Na/c2*22-17(12-4-2-1-3-5-12)19(24)23-10-14(11-23)29-15-7-6-13-8-9-21(27,28)30-18(13)16(15)20(25)26;;/h2*1-7,14,17,27-28H,8-11,22H2,(H,25,26);;/q2*-1;2*+1/t2*17-;;/m11../s1.
What are the key properties of Disodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?
Disodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) has a molecular weight of 872.41 g/mol, XLogP of -4.93, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for Disodium bis(9-[1-[(2R)-2-amino-2-phenylacetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) is sourced from PubChem (CID 156631612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156631612 — identifiers, structure, computed properties (public domain)
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