2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate

C55H63N3O5Si — CID 10700849

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C55H63N3O5Si/c1-53(2,3)63-52(60)58-39-46(37-50(58)51(59)61-40-42-25-13-7-14-26-42)56-38-47(41-62-64(54(4,5)6,48-33-21-11-22-34-48)49-35-23-12-24-36-49)57-55(43-27-15-8-16-28-43,44-29-17-9-18-30-44)45-31-19-10-20-32-45/h7-36,46-47,50,56-57H,37-41H2,1-6H3/t46-,47+,50-/m0/s1
InChIKeyPYNZIVKLHVHSNZ-XBQZZULISA-N
MW874.21 g/mol
LogP9.22
Rot. Bonds16

About 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 10700849) has the molecular formula C55H63N3O5Si and a molecular weight of 874.21 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate
PubChem CID10700849
Molecular FormulaC55H63N3O5Si
Molecular Weight874.21 g/mol
Exact Mass873.45
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C55H63N3O5Si/c1-53(2,3)63-52(60)58-39-46(37-50(58)51(59)61-40-42-25-13-7-14-26-42)56-38-47(41-62-64(54(4,5)6,48-33-21-11-22-34-48)49-35-23-12-24-36-49)57-55(43-27-15-8-16-28-43,44-29-17-9-18-30-44)45-31-19-10-20-32-45/h7-36,46-47,50,56-57H,37-41H2,1-6H3/t46-,47+,50-/m0/s1
InChIKeyPYNZIVKLHVHSNZ-XBQZZULISA-N
XLogP9.22
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.21
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate
CID 154695968
2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175081886
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate
CID 58530036
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
benzyl N-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 169099958
benzyl N-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 171482171
2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate
CID 146823316
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate (CID 10700849) is 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@H](NC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is PYNZIVKLHVHSNZ-XBQZZULISA-N. The full InChI is InChI=1S/C55H63N3O5Si/c1-53(2,3)63-52(60)58-39-46(37-50(58)51(59)61-40-42-25-13-7-14-26-42)56-38-47(41-62-64(54(4,5)6,48-33-21-11-22-34-48)49-35-23-12-24-36-49)57-55(43-27-15-8-16-28-43,44-29-17-9-18-30-44)45-31-19-10-20-32-45/h7-36,46-47,50,56-57H,37-41H2,1-6H3/t46-,47+,50-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 874.21 g/mol, XLogP of 9.22, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10700849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).