disodium bis(3,3-dihydroxy-9-[1-[(2S,4R)-4-phenylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)

C46H52B2N4Na2O14 — CID 169053742

About disodium bis(3,3-dihydroxy-9-[1-[(2S,4R)-4-phenylpyrrolidine-2-carbonyl]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-[(2S,4R)-4-phenylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) (PubChem CID 169053742) has the molecular formula C46H52B2N4Na2O14 and a molecular weight of 952.54 g/mol. Its IUPAC name is disodium bis(3,3-dihydroxy-9-[1-[(2S,4R)-4-phenylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid).

Molecular Properties

• Compound Name: disodium bis(3,3-dihydroxy-9-[1-[(2S,4R)-4-phenylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
• PubChem CID: 169053742
• Molecular Formula: C46H52B2N4Na2O14
• Molecular Weight: 952.54 g/mol
• Exact Mass: 952.35
• IUPAC Name: disodium bis(3,3-dihydroxy-9-[1-[(2S,4R)-4-phenylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
• SMILES: O=C(O)c1c(OC2CN(C(=O)[C@@H]3C[C@H](c4ccccc4)CN3)C2)ccc2c1O[B-](O)(O)CC2.O=C(O)c1c(OC2CN(C(=O)[C@@H]3C[C@H](c4ccccc4)CN3)C2)ccc2c1O[B-](O)(O)CC2.[Na+].[Na+]
• InChI: InChI=1S/2C23H26BN2O7.2Na/c2*27-22(18-10-16(11-25-18)14-4-2-1-3-5-14)26-12-17(13-26)32-19-7-6-15-8-9-24(30,31)33-21(15)20(19)23(28)29;;/h2*1-7,16-18,25,30-31H,8-13H2,(H,28,29);;/q2*-1;2*+1/t2*16-,18-;;/m00../s1
• InChIKey: GAANZXAFYKOJTA-XSFXPAASSA-N
• XLogP: -4.03
• TPSA: 257.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.54
LogP ≤ 5	-4.03
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(3,3-dihydroxy-9-[1-[(2S,4R)-4-phenylpyrrolidine-2-carbonyl]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-[(2S,4R)-4-phenylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) (CID 169053742) is disodium bis(3,3-dihydroxy-9-[1-[(2S,4R)-4-phenylpyrrolidine-2-carbonyl]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-[(2S,4R)-4-phenylpyrrolidine-2-carbonyl]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-[(2S,4R)-4-phenylpyrrolidine-2-carbonyl]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)[C@@H]3C[C@H](c4ccccc4)CN3)C2)ccc2c1O[B-](O)(O)CC2.O=C(O)c1c(OC2CN(C(=O)[C@@H]3C[C@H](c4ccccc4)CN3)C2)ccc2c1O[B-](O)(O)CC2.[Na+].[Na+].

What is the InChIKey of disodium bis(3,3-dihydroxy-9-[1-[(2S,4R)-4-phenylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?

The InChIKey is GAANZXAFYKOJTA-XSFXPAASSA-N. The full InChI is InChI=1S/2C23H26BN2O7.2Na/c2*27-22(18-10-16(11-25-18)14-4-2-1-3-5-14)26-12-17(13-26)32-19-7-6-15-8-9-24(30,31)33-21(15)20(19)23(28)29;;/h2*1-7,16-18,25,30-31H,8-13H2,(H,28,29);;/q2*-1;2*+1/t2*16-,18-;;/m00../s1.

What are the key properties of disodium bis(3,3-dihydroxy-9-[1-[(2S,4R)-4-phenylpyrrolidine-2-carbonyl]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-[(2S,4R)-4-phenylpyrrolidine-2-carbonyl]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 952.54 g/mol, XLogP of -4.03, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis(3,3-dihydroxy-9-[1-[(2S,4R)-4-phenylpyrrolidine-2-carbonyl]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 169053742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).