6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole

C41H54ClN4O8SSi- — CID 123730185

IUPAC6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole
SMILESCC[Si](CC)(CC)OC(CN(CCOc1ccc2c(C3CCC3)nn(C(=O)O)c2c1)Cc1ccccc1)c1ccc(Cl)c(N(CC(=O)OC(C)(C)C)S(=O)[O-])c1
InChIInChI=1S/C41H55ClN4O8SSi/c1-7-56(8-2,9-3)54-37(31-18-21-34(42)36(24-31)45(55(50)51)28-38(47)53-41(4,5)6)27-44(26-29-14-11-10-12-15-29)22-23-52-32-19-20-33-35(25-32)46(40(48)49)43-39(33)30-16-13-17-30/h10-12,14-15,18-21,24-25,30,37H,7-9,13,16-17,22-23,26-28H2,1-6H3,(H,48,49)(H,50,51)/p-1
InChIKeyUYLGSGONHHJIIV-UHFFFAOYSA-M
MW826.51 g/mol
LogP9.07
Rot. Bonds19

About 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole

6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole (PubChem CID 123730185) has the molecular formula C41H54ClN4O8SSi- and a molecular weight of 826.51 g/mol. Its IUPAC name is 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole.

Molecular Properties

Compound Name6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole
PubChem CID123730185
Molecular FormulaC41H54ClN4O8SSi-
Molecular Weight826.51 g/mol
Exact Mass825.31
IUPAC Name6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole
SMILESCC[Si](CC)(CC)OC(CN(CCOc1ccc2c(C3CCC3)nn(C(=O)O)c2c1)Cc1ccccc1)c1ccc(Cl)c(N(CC(=O)OC(C)(C)C)S(=O)[O-])c1
InChIInChI=1S/C41H55ClN4O8SSi/c1-7-56(8-2,9-3)54-37(31-18-21-34(42)36(24-31)45(55(50)51)28-38(47)53-41(4,5)6)27-44(26-29-14-11-10-12-15-29)22-23-52-32-19-20-33-35(25-32)46(40(48)49)43-39(33)30-16-13-17-30/h10-12,14-15,18-21,24-25,30,37H,7-9,13,16-17,22-23,26-28H2,1-6H3,(H,48,49)(H,50,51)/p-1
InChIKeyUYLGSGONHHJIIV-UHFFFAOYSA-M
XLogP9.07
TPSA146.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.51
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole with MolForge

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Related Compounds

6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole
CID 66614983
6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole
CID 66614984
6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid
CID 66614953
6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole
CID 91472005
tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate
CID 59373795
tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate
CID 66614980
tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate
CID 59370729
tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-methoxyindazole-1-carboxylate
CID 59373803
tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate
CID 67330025
tert-butyl 6-[2-[benzyl-[(2R)-2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate
CID 59373749
[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid
CID 66615175
tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate
CID 70660009

Frequently Asked Questions

What is the IUPAC name of 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole?
The IUPAC name of 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole (CID 123730185) is 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole.
What is the SMILES notation for 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole?
The canonical SMILES for 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole is CC[Si](CC)(CC)OC(CN(CCOc1ccc2c(C3CCC3)nn(C(=O)O)c2c1)Cc1ccccc1)c1ccc(Cl)c(N(CC(=O)OC(C)(C)C)S(=O)[O-])c1.
What is the InChIKey of 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole?
The InChIKey is UYLGSGONHHJIIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H55ClN4O8SSi/c1-7-56(8-2,9-3)54-37(31-18-21-34(42)36(24-31)45(55(50)51)28-38(47)53-41(4,5)6)27-44(26-29-14-11-10-12-15-29)22-23-52-32-19-20-33-35(25-32)46(40(48)49)43-39(33)30-16-13-17-30/h10-12,14-15,18-21,24-25,30,37H,7-9,13,16-17,22-23,26-28H2,1-6H3,(H,48,49)(H,50,51)/p-1.
What are the key properties of 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole?
6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole has a molecular weight of 826.51 g/mol, XLogP of 9.07, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole is sourced from PubChem (CID 123730185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).