[(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[4-(trifluoromethyl)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride

C34H45BClF3N4O6 — CID 25153056

IUPAC[(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[4-(trifluoromethyl)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride
SMILESCl.O=C1N[C@@H](B(O)O)CCCCCCCCCC(NCc2ccc(C(F)(F)F)cc2)C(=O)N2C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@@H]12
InChIInChI=1S/C34H44BF3N4O6.ClH/c36-34(37,38)26-16-14-23(15-17-26)19-39-28-12-6-4-2-1-3-5-7-13-30(35(46)47)40-31(43)29-18-27(22-42(29)32(28)44)48-33(45)41-20-24-10-8-9-11-25(24)21-41;/h8-11,14-17,27-30,39,46-47H,1-7,12-13,18-22H2,(H,40,43);1H/t27-,28?,29+,30-;/m1./s1
InChIKeySGXZYSJUFVOFBX-DHCUZZCCSA-N
MW709.02 g/mol
LogP4.73
Rot. Bonds5

About [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[4-(trifluoromethyl)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-[[4-(trifluoromethyl)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride (PubChem CID 25153056) has the molecular formula C34H45BClF3N4O6 and a molecular weight of 709.02 g/mol. Its IUPAC name is [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[4-(trifluoromethyl)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-[[4-(trifluoromethyl)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride
PubChem CID25153056
Molecular FormulaC34H45BClF3N4O6
Molecular Weight709.02 g/mol
Exact Mass708.31
IUPAC Name[(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[4-(trifluoromethyl)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride
SMILESCl.O=C1N[C@@H](B(O)O)CCCCCCCCCC(NCc2ccc(C(F)(F)F)cc2)C(=O)N2C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@@H]12
InChIInChI=1S/C34H44BF3N4O6.ClH/c36-34(37,38)26-16-14-23(15-17-26)19-39-28-12-6-4-2-1-3-5-7-13-30(35(46)47)40-31(43)29-18-27(22-42(29)32(28)44)48-33(45)41-20-24-10-8-9-11-25(24)21-41;/h8-11,14-17,27-30,39,46-47H,1-7,12-13,18-22H2,(H,40,43);1H/t27-,28?,29+,30-;/m1./s1
InChIKeySGXZYSJUFVOFBX-DHCUZZCCSA-N
XLogP4.73
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.02
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[4-(trifluoromethyl)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride 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 [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[4-(trifluoromethyl)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-[[4-(trifluoromethyl)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride (CID 25153056) is [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[4-(trifluoromethyl)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-[[4-(trifluoromethyl)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-[[4-(trifluoromethyl)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride is Cl.O=C1N[C@@H](B(O)O)CCCCCCCCCC(NCc2ccc(C(F)(F)F)cc2)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-[[4-(trifluoromethyl)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride?
The InChIKey is SGXZYSJUFVOFBX-DHCUZZCCSA-N. The full InChI is InChI=1S/C34H44BF3N4O6.ClH/c36-34(37,38)26-16-14-23(15-17-26)19-39-28-12-6-4-2-1-3-5-7-13-30(35(46)47)40-31(43)29-18-27(22-42(29)32(28)44)48-33(45)41-20-24-10-8-9-11-25(24)21-41;/h8-11,14-17,27-30,39,46-47H,1-7,12-13,18-22H2,(H,40,43);1H/t27-,28?,29+,30-;/m1./s1.
What are the key properties of [(13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-[[4-(trifluoromethyl)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-[[4-(trifluoromethyl)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride has a molecular weight of 709.02 g/mol, XLogP of 4.73, 5 rotatable bonds, 4 hydrogen bond donors, and 7 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-[[4-(trifluoromethyl)phenyl]methylamino]-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid;hydrochloride is sourced from PubChem (CID 25153056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).