tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate

C32H46N2O4Si — CID 101185925

IUPACtert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)CC(NC(=O)c1ccccc1)[Si](C)(CC(C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C32H46N2O4Si/c1-23(2)21-28(33-29(35)25-15-10-8-11-16-25)39(7,26-17-12-9-13-18-26)22-24(3)30(36)34-20-14-19-27(34)31(37)38-32(4,5)6/h8-13,15-18,23-24,27-28H,14,19-22H2,1-7H3,(H,33,35)/t24?,27-,28?,39?/m0/s1
InChIKeyVHTAUWDMBDLIHR-IWIHORKLSA-N
MW550.82 g/mol
LogP5.32
Rot. Bonds10

About tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 101185925) has the molecular formula C32H46N2O4Si and a molecular weight of 550.82 g/mol. Its IUPAC name is tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID101185925
Molecular FormulaC32H46N2O4Si
Molecular Weight550.82 g/mol
Exact Mass550.32
IUPAC Nametert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)CC(NC(=O)c1ccccc1)[Si](C)(CC(C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C32H46N2O4Si/c1-23(2)21-28(33-29(35)25-15-10-8-11-16-25)39(7,26-17-12-9-13-18-26)22-24(3)30(36)34-20-14-19-27(34)31(37)38-32(4,5)6/h8-13,15-18,23-24,27-28H,14,19-22H2,1-7H3,(H,33,35)/t24?,27-,28?,39?/m0/s1
InChIKeyVHTAUWDMBDLIHR-IWIHORKLSA-N
XLogP5.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-diphenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 15349855
(2S)-1-[(2R)-3-[[(1R)-1-benzamido-2-phenylethyl]-dihydroxysilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11328897
tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate
CID 70543454
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 70459339
tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate
CID 70543344
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
CID 70519619
tert-butyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 10715003
tert-butyl (2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylate
CID 81002524
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate (CID 101185925) is tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate is CC(C)CC(NC(=O)c1ccccc1)[Si](C)(CC(C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is VHTAUWDMBDLIHR-IWIHORKLSA-N. The full InChI is InChI=1S/C32H46N2O4Si/c1-23(2)21-28(33-29(35)25-15-10-8-11-16-25)39(7,26-17-12-9-13-18-26)22-24(3)30(36)34-20-14-19-27(34)31(37)38-32(4,5)6/h8-13,15-18,23-24,27-28H,14,19-22H2,1-7H3,(H,33,35)/t24?,27-,28?,39?/m0/s1.
What are the key properties of tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 550.82 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 101185925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).