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

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 Namedisodium 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 CID156631612
Molecular FormulaC40H44B2N4Na2O14
Molecular Weight872.41 g/mol
Exact Mass872.28
IUPAC Namedisodium 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
XLogP-4.93
TPSA285.10 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.41
LogP ≤ 5-4.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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) 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(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).