[(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride

C34H45BClF3N4O7 — CID 25153472

About [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride

[(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride (PubChem CID 25153472) has the molecular formula C34H45BClF3N4O7 and a molecular weight of 725.01 g/mol. Its IUPAC name is [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride.

Molecular Properties

• Compound Name: [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride
• PubChem CID: 25153472
• Molecular Formula: C34H45BClF3N4O7
• Molecular Weight: 725.01 g/mol
• Exact Mass: 724.30
• IUPAC Name: [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride
• SMILES: Cl.O=C1N[C@@H](B(O)O)CCCCCCCCCC(NCc2ccccc2OC(F)(F)F)C(=O)N2C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@@H]12
• InChI: InChI=1S/C34H44BF3N4O7.ClH/c36-34(37,38)49-29-16-11-10-12-23(29)19-39-27-15-6-4-2-1-3-5-7-17-30(35(46)47)40-31(43)28-18-26(22-42(28)32(27)44)48-33(45)41-20-24-13-8-9-14-25(24)21-41;/h8-14,16,26-28,30,39,46-47H,1-7,15,17-22H2,(H,40,43);1H/t26-,27?,28+,30-;/m1./s1
• InChIKey: GRGPTBANQBNADY-NJPZOIEPSA-N
• XLogP: 4.61
• TPSA: 140.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.01
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride?

The IUPAC name of [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride (CID 25153472) is [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride.

What is the SMILES notation for [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride?

The canonical SMILES for [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride is Cl.O=C1N[C@@H](B(O)O)CCCCCCCCCC(NCc2ccccc2OC(F)(F)F)C(=O)N2C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@@H]12.

What is the InChIKey of [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride?

The InChIKey is GRGPTBANQBNADY-NJPZOIEPSA-N. The full InChI is InChI=1S/C34H44BF3N4O7.ClH/c36-34(37,38)49-29-16-11-10-12-23(29)19-39-27-15-6-4-2-1-3-5-7-17-30(35(46)47)40-31(43)28-18-26(22-42(28)32(27)44)48-33(45)41-20-24-13-8-9-14-25(24)21-41;/h8-14,16,26-28,30,39,46-47H,1-7,15,17-22H2,(H,40,43);1H/t26-,27?,28+,30-;/m1./s1.

What are the key properties of [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride?

[(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride has a molecular weight of 725.01 g/mol, XLogP of 4.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride is sourced from PubChem (CID 25153472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).