disodium bis((2R,4S)-9-[1-[(3S,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)

C36H46B2N6Na2O14 — CID 167343876

About disodium bis((2R,4S)-9-[1-[(3S,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)

disodium bis((2R,4S)-9-[1-[(3S,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid) (PubChem CID 167343876) has the molecular formula C36H46B2N6Na2O14 and a molecular weight of 854.40 g/mol. Its IUPAC name is disodium bis((2R,4S)-9-[1-[(3S,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid).

Molecular Properties

• Compound Name: disodium bis((2R,4S)-9-[1-[(3S,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)
• PubChem CID: 167343876
• Molecular Formula: C36H46B2N6Na2O14
• Molecular Weight: 854.40 g/mol
• Exact Mass: 854.31
• IUPAC Name: disodium bis((2R,4S)-9-[1-[(3S,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)
• SMILES: NC(=O)[C@@H]1C[C@H](N2CC(Oc3ccc4c(c3C(=O)O)O[B-](O)(O)[C@H]3C[C@@H]43)C2)CN1.NC(=O)[C@@H]1C[C@H](N2CC(Oc3ccc4c(c3C(=O)O)O[B-](O)(O)[C@H]3C[C@@H]43)C2)CN1.[Na+].[Na+]
• InChI: InChI=1S/2C18H23BN3O7.2Na/c2*20-17(23)13-3-8(5-21-13)22-6-9(7-22)28-14-2-1-10-11-4-12(11)19(26,27)29-16(10)15(14)18(24)25;;/h2*1-2,8-9,11-13,21,26-27H,3-7H2,(H2,20,23)(H,24,25);;/q2*-1;2*+1/t2*8-,11-,12-,13-;;/m00../s1
• InChIKey: ZDKLHWOQAFKPIP-NZNUVBRXSA-N
• XLogP: -8.32
• TPSA: 309.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.40
LogP ≤ 5	-8.32
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((2R,4S)-9-[1-[(3S,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)?

The IUPAC name of disodium bis((2R,4S)-9-[1-[(3S,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid) (CID 167343876) is disodium bis((2R,4S)-9-[1-[(3S,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid).

What is the SMILES notation for disodium bis((2R,4S)-9-[1-[(3S,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)?

The canonical SMILES for disodium bis((2R,4S)-9-[1-[(3S,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid) is NC(=O)[C@@H]1C[C@H](N2CC(Oc3ccc4c(c3C(=O)O)O[B-](O)(O)[C@H]3C[C@@H]43)C2)CN1.NC(=O)[C@@H]1C[C@H](N2CC(Oc3ccc4c(c3C(=O)O)O[B-](O)(O)[C@H]3C[C@@H]43)C2)CN1.[Na+].[Na+].

What is the InChIKey of disodium bis((2R,4S)-9-[1-[(3S,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)?

The InChIKey is ZDKLHWOQAFKPIP-NZNUVBRXSA-N. The full InChI is InChI=1S/2C18H23BN3O7.2Na/c2*20-17(23)13-3-8(5-21-13)22-6-9(7-22)28-14-2-1-10-11-4-12(11)19(26,27)29-16(10)15(14)18(24)25;;/h2*1-2,8-9,11-13,21,26-27H,3-7H2,(H2,20,23)(H,24,25);;/q2*-1;2*+1/t2*8-,11-,12-,13-;;/m00../s1.

What are the key properties of disodium bis((2R,4S)-9-[1-[(3S,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)?

disodium bis((2R,4S)-9-[1-[(3S,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid) has a molecular weight of 854.40 g/mol, XLogP of -8.32, 10 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((2R,4S)-9-[1-[(3S,5S)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid) is sourced from PubChem (CID 167343876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).