[(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate

C60H62BrN3O9SSi — CID 156731927

IUPAC[(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate
SMILESCC(=O)O[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CN1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](c2ccc(Br)cc2)[C@@H]1CN(C(C)=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C60H62BrN3O9SSi/c1-44(65)63(74(69,70)53-37-35-51(36-38-53)64(67)68)42-56-58(46-31-33-50(61)34-32-46)57(43-71-60(47-21-11-6-12-22-47,48-23-13-7-14-24-48)49-25-15-8-16-26-49)62(56)41-52(73-45(2)66)39-40-72-75(59(3,4)5,54-27-17-9-18-28-54)55-29-19-10-20-30-55/h6-38,52,56-58H,39-43H2,1-5H3/t52-,56-,57+,58+/m0/s1
InChIKeyKVSSJHLWPWPKMZ-LSPUTDGYSA-N
MW1109.23 g/mol
LogP10.64
Rot. Bonds21

About [(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate

[(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate (PubChem CID 156731927) has the molecular formula C60H62BrN3O9SSi and a molecular weight of 1109.23 g/mol. Its IUPAC name is [(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate
PubChem CID156731927
Molecular FormulaC60H62BrN3O9SSi
Molecular Weight1109.23 g/mol
Exact Mass1107.32
IUPAC Name[(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate
SMILESCC(=O)O[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CN1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](c2ccc(Br)cc2)[C@@H]1CN(C(C)=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C60H62BrN3O9SSi/c1-44(65)63(74(69,70)53-37-35-51(36-38-53)64(67)68)42-56-58(46-31-33-50(61)34-32-46)57(43-71-60(47-21-11-6-12-22-47,48-23-13-7-14-24-48)49-25-15-8-16-26-49)62(56)41-52(73-45(2)66)39-40-72-75(59(3,4)5,54-27-17-9-18-28-54)55-29-19-10-20-30-55/h6-38,52,56-58H,39-43H2,1-5H3/t52-,56-,57+,58+/m0/s1
InChIKeyKVSSJHLWPWPKMZ-LSPUTDGYSA-N
XLogP10.64
TPSA145.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.23
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate with MolForge

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Related Compounds

N-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide
CID 156731931
[(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate
CID 150160902
(4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate
CID 54222194
[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate
CID 58812389
tert-butyl-(2-nitroethoxy)-diphenylsilane
CID 14974754
(2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol
CID 168866630
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate
CID 14682815
tert-butyl-diphenyl-(8-trityloxyoctoxy)silane
CID 102242281
ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate
CID 102469962
[(1R)-1-phenylethyl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
CID 11113721
[(4R)-5-(benzenesulfonyl)-4-methylpentoxy]-tert-butyl-diphenylsilane
CID 25117682
[(3S,6S,7R,13S,14S,15R)-18-[tert-butyl(diphenyl)silyl]oxy-14-(methoxymethoxy)-3,7,13,15-tetramethyl-10-oxooctadec-1-en-6-yl] 4-nitrobenzoate
CID 134878906

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate?
The IUPAC name of [(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate (CID 156731927) is [(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate is CC(=O)O[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CN1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](c2ccc(Br)cc2)[C@@H]1CN(C(C)=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate?
The InChIKey is KVSSJHLWPWPKMZ-LSPUTDGYSA-N. The full InChI is InChI=1S/C60H62BrN3O9SSi/c1-44(65)63(74(69,70)53-37-35-51(36-38-53)64(67)68)42-56-58(46-31-33-50(61)34-32-46)57(43-71-60(47-21-11-6-12-22-47,48-23-13-7-14-24-48)49-25-15-8-16-26-49)62(56)41-52(73-45(2)66)39-40-72-75(59(3,4)5,54-27-17-9-18-28-54)55-29-19-10-20-30-55/h6-38,52,56-58H,39-43H2,1-5H3/t52-,56-,57+,58+/m0/s1.
What are the key properties of [(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate?
[(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate has a molecular weight of 1109.23 g/mol, XLogP of 10.64, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate is sourced from PubChem (CID 156731927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).