tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate

C41H54N4O4SSi — CID 165376916

IUPACtert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)/C=C/S(=O)(=N[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C41H54N4O4SSi/c1-39(2,3)49-38(47)45-27-16-25-41(45,7)26-28-50(48,43-37(46)42-36-34-23-14-17-30(34)29-31-18-15-24-35(31)36)44-51(40(4,5)6,32-19-10-8-11-20-32)33-21-12-9-13-22-33/h8-13,19-22,26,28-29H,14-18,23-25,27H2,1-7H3,(H2,42,43,44,46,48)/b28-26+/t41-,50?/m0/s1
InChIKeyBSOLXSCJTUBEMK-WLIMSJHGSA-N
MW727.06 g/mol
LogP8.03
Rot. Bonds7

About tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 165376916) has the molecular formula C41H54N4O4SSi and a molecular weight of 727.06 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID165376916
Molecular FormulaC41H54N4O4SSi
Molecular Weight727.06 g/mol
Exact Mass726.36
IUPAC Nametert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)/C=C/S(=O)(=N[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C41H54N4O4SSi/c1-39(2,3)49-38(47)45-27-16-25-41(45,7)26-28-50(48,43-37(46)42-36-34-23-14-17-30(34)29-31-18-15-24-35(31)36)44-51(40(4,5)6,32-19-10-8-11-20-32)33-21-12-9-13-22-33/h8-13,19-22,26,28-29H,14-18,23-25,27H2,1-7H3,(H2,42,43,44,46,48)/b28-26+/t41-,50?/m0/s1
InChIKeyBSOLXSCJTUBEMK-WLIMSJHGSA-N
XLogP8.03
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.06
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate
CID 165376908
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[2-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]ethenyl]sulfonylurea
CID 154996926
tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate
CID 155007262
tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate
CID 156840065
(2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid
CID 175265672
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
tert-butyl (2R)-2-methyl-2-phenylpiperidine-1-carboxylate
CID 102345334
tert-butyl 2-methyl-2-phenylazepane-1-carboxylate
CID 135033621
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea
CID 165370075
tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate
CID 135390683
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146558757
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-1-ylsulfonylurea
CID 130356216

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate (CID 165376916) is tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@]1(C)/C=C/S(=O)(=N[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is BSOLXSCJTUBEMK-WLIMSJHGSA-N. The full InChI is InChI=1S/C41H54N4O4SSi/c1-39(2,3)49-38(47)45-27-16-25-41(45,7)26-28-50(48,43-37(46)42-36-34-23-14-17-30(34)29-31-18-15-24-35(31)36)44-51(40(4,5)6,32-19-10-8-11-20-32)33-21-12-9-13-22-33/h8-13,19-22,26,28-29H,14-18,23-25,27H2,1-7H3,(H2,42,43,44,46,48)/b28-26+/t41-,50?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 727.06 g/mol, XLogP of 8.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 165376916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).