disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)

C34H38B2N6Na2O14 — CID 156631673

IUPACdisodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
SMILESO=C(O)c1c(OC2CN(C(=O)Cn3ccnc3)C2)ccc2c1O[B-](O)(O)CC2.O=C(O)c1c(OC2CN(C(=O)Cn3ccnc3)C2)ccc2c1O[B-](O)(O)CC2.[Na+].[Na+]
InChIInChI=1S/2C17H19BN3O7.2Na/c2*22-14(9-20-6-5-19-10-20)21-7-12(8-21)27-13-2-1-11-3-4-18(25,26)28-16(11)15(13)17(23)24;;/h2*1-2,5-6,10,12,25-26H,3-4,7-9H2,(H,23,24);;/q2*-1;2*+1
InChIKeyLJNGZVFLKANKRU-UHFFFAOYSA-N
MW822.31 g/mol
LogP-6.53
Rot. Bonds10

About disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)

disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) (PubChem CID 156631673) has the molecular formula C34H38B2N6Na2O14 and a molecular weight of 822.31 g/mol. Its IUPAC name is disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid).

Molecular Properties

Compound Namedisodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
PubChem CID156631673
Molecular FormulaC34H38B2N6Na2O14
Molecular Weight822.31 g/mol
Exact Mass822.24
IUPAC Namedisodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
SMILESO=C(O)c1c(OC2CN(C(=O)Cn3ccnc3)C2)ccc2c1O[B-](O)(O)CC2.O=C(O)c1c(OC2CN(C(=O)Cn3ccnc3)C2)ccc2c1O[B-](O)(O)CC2.[Na+].[Na+]
InChIInChI=1S/2C17H19BN3O7.2Na/c2*22-14(9-20-6-5-19-10-20)21-7-12(8-21)27-13-2-1-11-3-4-18(25,26)28-16(11)15(13)17(23)24;;/h2*1-2,5-6,10,12,25-26H,3-4,7-9H2,(H,23,24);;/q2*-1;2*+1
InChIKeyLJNGZVFLKANKRU-UHFFFAOYSA-N
XLogP-6.53
TPSA268.70 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.31
LogP ≤ 5-6.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?
The IUPAC name of disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) (CID 156631673) is disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid).
What is the SMILES notation for disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?
The canonical SMILES for disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) is O=C(O)c1c(OC2CN(C(=O)Cn3ccnc3)C2)ccc2c1O[B-](O)(O)CC2.O=C(O)c1c(OC2CN(C(=O)Cn3ccnc3)C2)ccc2c1O[B-](O)(O)CC2.[Na+].[Na+].
What is the InChIKey of disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?
The InChIKey is LJNGZVFLKANKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H19BN3O7.2Na/c2*22-14(9-20-6-5-19-10-20)21-7-12(8-21)27-13-2-1-11-3-4-18(25,26)28-16(11)15(13)17(23)24;;/h2*1-2,5-6,10,12,25-26H,3-4,7-9H2,(H,23,24);;/q2*-1;2*+1.
What are the key properties of disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?
disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) has a molecular weight of 822.31 g/mol, XLogP of -6.53, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) is sourced from PubChem (CID 156631673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).