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

C42H42N2O6S — CID 10580598

IUPAC(4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)NC[C@@H]2C[C@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2C(=O)OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C42H42N2O6S/c1-47-37-22-18-31(19-23-37)29-49-40(45)43-27-36-26-39(28-44(36)41(46)50-30-32-20-24-38(48-2)25-21-32)51-42(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-25,36,39H,26-30H2,1-2H3,(H,43,45)/t36-,39-/m0/s1
InChIKeyQJYANQBHZFBKFW-VQIIKMDRSA-N
MW702.87 g/mol
LogP8.44
Rot. Bonds13

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

(4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 10580598) has the molecular formula C42H42N2O6S and a molecular weight of 702.87 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID10580598
Molecular FormulaC42H42N2O6S
Molecular Weight702.87 g/mol
Exact Mass702.28
IUPAC Name(4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)NC[C@@H]2C[C@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2C(=O)OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C42H42N2O6S/c1-47-37-22-18-31(19-23-37)29-49-40(45)43-27-36-26-39(28-44(36)41(46)50-30-32-20-24-38(48-2)25-21-32)51-42(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-25,36,39H,26-30H2,1-2H3,(H,43,45)/t36-,39-/m0/s1
InChIKeyQJYANQBHZFBKFW-VQIIKMDRSA-N
XLogP8.44
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.87
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl (2S,4S)-2-(hydroxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10721172
(4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10627949
(4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10675711
(4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10713118
phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 69432363
benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351
prop-2-enyl (2S,4S)-2-[(pyrrolidine-1-carbothioylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11592252
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57277448
tert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 67754104
(4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate
CID 139702002
(2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid
CID 67754471
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 10580598) is (4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is COc1ccc(COC(=O)NC[C@@H]2C[C@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2C(=O)OCc2ccc(OC)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is QJYANQBHZFBKFW-VQIIKMDRSA-N. The full InChI is InChI=1S/C42H42N2O6S/c1-47-37-22-18-31(19-23-37)29-49-40(45)43-27-36-26-39(28-44(36)41(46)50-30-32-20-24-38(48-2)25-21-32)51-42(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-25,36,39H,26-30H2,1-2H3,(H,43,45)/t36-,39-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
(4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 702.87 g/mol, XLogP of 8.44, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10580598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).