(2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide

C27H30N2O2Se — CID 46895631

IUPAC(2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](C[Se]Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C27H30N2O2Se/c30-26(24-17-10-18-28-24)29-25(20-32-19-21-11-4-1-5-12-21)27(31,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,24-25,28,31H,10,17-20H2,(H,29,30)/t24-,25-/m0/s1
InChIKeyFIFFEINXLVCTCQ-DQEYMECFSA-N
MW493.51 g/mol
LogP3.48
Rot. Bonds9

About (2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 46895631) has the molecular formula C27H30N2O2Se and a molecular weight of 493.51 g/mol. Its IUPAC name is (2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID46895631
Molecular FormulaC27H30N2O2Se
Molecular Weight493.51 g/mol
Exact Mass494.15
IUPAC Name(2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](C[Se]Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C27H30N2O2Se/c30-26(24-17-10-18-28-24)29-25(20-32-19-21-11-4-1-5-12-21)27(31,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,24-25,28,31H,10,17-20H2,(H,29,30)/t24-,25-/m0/s1
InChIKeyFIFFEINXLVCTCQ-DQEYMECFSA-N
XLogP3.48
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2R)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide
CID 25171258
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
(2S)-N-benzhydrylpyrrolidine-2-carboxamide
CID 10663256
(2S)-N-[(S)-hydroxy(phenyl)methyl]pyrrolidine-2-carboxamide
CID 101392822
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
benzyl (2S)-3,3-diphenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
CID 154612158
2-phenyl-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 103870867
N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
CID 107863240
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]piperidine-2-carboxamide
CID 107860896
N'-benzylpyrrolidine-2-carbohydrazide
CID 130007921
(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid
CID 104983399
N-(4-phenylbutan-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119262921

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 46895631) is (2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is O=C(N[C@@H](C[Se]Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is FIFFEINXLVCTCQ-DQEYMECFSA-N. The full InChI is InChI=1S/C27H30N2O2Se/c30-26(24-17-10-18-28-24)29-25(20-32-19-21-11-4-1-5-12-21)27(31,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,24-25,28,31H,10,17-20H2,(H,29,30)/t24-,25-/m0/s1.
What are the key properties of (2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-3-benzylselanyl-1-hydroxy-1,1-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46895631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).