(4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C35H38N2O6S2 — CID 10675711

IUPAC(4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2C[C@@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2CNS(=O)(=O)CCO)cc1
InChIInChI=1S/C35H38N2O6S2/c1-42-32-19-17-27(18-20-32)26-43-34(39)37-25-33(23-31(37)24-36-45(40,41)22-21-38)44-35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,31,33,36,38H,21-26H2,1H3/t31-,33-/m0/s1
InChIKeyWYBZRDZBZOFNPA-WEZIJMHWSA-N
MW646.83 g/mol
LogP5.41
Rot. Bonds13

About (4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

(4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 10675711) has the molecular formula C35H38N2O6S2 and a molecular weight of 646.83 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID10675711
Molecular FormulaC35H38N2O6S2
Molecular Weight646.83 g/mol
Exact Mass646.22
IUPAC Name(4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2C[C@@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2CNS(=O)(=O)CCO)cc1
InChIInChI=1S/C35H38N2O6S2/c1-42-32-19-17-27(18-20-32)26-43-34(39)37-25-33(23-31(37)24-36-45(40,41)22-21-38)44-35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,31,33,36,38H,21-26H2,1H3/t31-,33-/m0/s1
InChIKeyWYBZRDZBZOFNPA-WEZIJMHWSA-N
XLogP5.41
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-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

(4-methoxyphenyl)methyl (2S,4S)-2-(hydroxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10721172
(4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10580598
(4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10627949
(4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 70192735
phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 69432363
tert-butyl (2S,4R)-2-(methylsulfonyloxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11353416
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57277448
(4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10713118
(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
prop-2-enyl (2S,4S)-2-[(pyrrolidine-1-carbothioylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11592252
(2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid
CID 67754471
tert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 67754104

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 10675711) is (4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is COc1ccc(COC(=O)N2C[C@@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2CNS(=O)(=O)CCO)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is WYBZRDZBZOFNPA-WEZIJMHWSA-N. The full InChI is InChI=1S/C35H38N2O6S2/c1-42-32-19-17-27(18-20-32)26-43-34(39)37-25-33(23-31(37)24-36-45(40,41)22-21-38)44-35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,31,33,36,38H,21-26H2,1H3/t31-,33-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
(4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 646.83 g/mol, XLogP of 5.41, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10675711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).