Disodium bis(9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
C36H44B2N8Na2O14 — CID 156631669
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACdisodium bis(9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]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](Cc1cnc[nH]1)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1.N[C@H](Cc1cnc[nH]1)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1.[Na+].[Na+]
InChIInChI=1S/2C18H22BN4O7.2Na/c2*20-13(5-11-6-21-9-22-11)17(24)23-7-12(8-23)29-14-2-1-10-3-4-19(27,28)30-16(10)15(14)18(25)26;;/h2*1-2,6,9,12-13,27-28H,3-5,7-8,20H2,(H,21,22)(H,25,26);;/q2*-1;2*+1/t2*13-;;/m11../s1
InChIKeyARQSGMIRDWOMEN-XYFSOQSWSA-N
MW880.39 g/mol
LogP-7.74
Rot. Bonds12
About Disodium bis(9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]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-3-(1H-imidazol-5-yl)propanoyl]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 156631669) has the molecular formula C36H44B2N8Na2O14 and a molecular weight of 880.39 g/mol. Its IUPAC name is disodium bis(9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]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-3-(1H-imidazol-5-yl)propanoyl]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 | 156631669 |
| Molecular Formula | C36H44B2N8Na2O14 |
| Molecular Weight | 880.39 g/mol |
| Exact Mass | 880.30 |
| IUPAC Name | disodium bis(9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]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](Cc1cnc[nH]1)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1.N[C@H](Cc1cnc[nH]1)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1.[Na+].[Na+] |
| InChI | InChI=1S/2C18H22BN4O7.2Na/c2*20-13(5-11-6-21-9-22-11)17(24)23-7-12(8-23)29-14-2-1-10-3-4-19(27,28)30-16(10)15(14)18(25)26;;/h2*1-2,6,9,12-13,27-28H,3-5,7-8,20H2,(H,21,22)(H,25,26);;/q2*-1;2*+1/t2*13-;;/m11../s1 |
| InChIKey | ARQSGMIRDWOMEN-XYFSOQSWSA-N |
| XLogP | -7.74 |
| TPSA | 342.46 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 62 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 880.39 |
| LogP ≤ 5 | -7.74 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 16 |
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-3-(1H-imidazol-5-yl)propanoyl]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-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) (CID 156631669) is disodium bis(9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]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-3-(1H-imidazol-5-yl)propanoyl]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-3-(1H-imidazol-5-yl)propanoyl]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](Cc1cnc[nH]1)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1.N[C@H](Cc1cnc[nH]1)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1.[Na+].[Na+].
What is the InChIKey of Disodium bis(9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]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 ARQSGMIRDWOMEN-XYFSOQSWSA-N. The full InChI is InChI=1S/2C18H22BN4O7.2Na/c2*20-13(5-11-6-21-9-22-11)17(24)23-7-12(8-23)29-14-2-1-10-3-4-19(27,28)30-16(10)15(14)18(25)26;;/h2*1-2,6,9,12-13,27-28H,3-5,7-8,20H2,(H,21,22)(H,25,26);;/q2*-1;2*+1/t2*13-;;/m11../s1.
What are the key properties of Disodium bis(9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]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-3-(1H-imidazol-5-yl)propanoyl]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 880.39 g/mol, XLogP of -7.74, 12 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for Disodium bis(9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]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 156631669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156631669 — identifiers, structure, computed properties (public domain)
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