tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate

C41H42N2O5S2 — CID 70001493

IUPACtert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C41H42N2O5S2/c1-40(2,3)48-38(44)25-26-42-39(45)37-28-35(29-43(37)50(46,47)36-24-23-30-15-13-14-16-31(30)27-36)49-41(32-17-7-4-8-18-32,33-19-9-5-10-20-33)34-21-11-6-12-22-34/h4-24,27,35,37H,25-26,28-29H2,1-3H3,(H,42,45)/t35-,37+/m1/s1
InChIKeyYQVLIJNLHXWLSL-BZFILIQBSA-N
MW706.93 g/mol
LogP7.54
Rot. Bonds11

About tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate

tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 70001493) has the molecular formula C41H42N2O5S2 and a molecular weight of 706.93 g/mol. Its IUPAC name is tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate
PubChem CID70001493
Molecular FormulaC41H42N2O5S2
Molecular Weight706.93 g/mol
Exact Mass706.25
IUPAC Nametert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C41H42N2O5S2/c1-40(2,3)48-38(44)25-26-42-39(45)37-28-35(29-43(37)50(46,47)36-24-23-30-15-13-14-16-31(30)27-36)49-41(32-17-7-4-8-18-32,33-19-9-5-10-20-33)34-21-11-6-12-22-34/h4-24,27,35,37H,25-26,28-29H2,1-3H3,(H,42,45)/t35-,37+/m1/s1
InChIKeyYQVLIJNLHXWLSL-BZFILIQBSA-N
XLogP7.54
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.93
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate
CID 86584832
2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol
CID 69433592
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine
CID 23519861
(2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide
CID 70002482
4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid
CID 18618293
tert-butyl (4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 70002765
S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate
CID 141072281
methyl 1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate
CID 70003324
methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate
CID 69431309
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 69433308
6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 69429564
(3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98001570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate (CID 70001493) is tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is YQVLIJNLHXWLSL-BZFILIQBSA-N. The full InChI is InChI=1S/C41H42N2O5S2/c1-40(2,3)48-38(44)25-26-42-39(45)37-28-35(29-43(37)50(46,47)36-24-23-30-15-13-14-16-31(30)27-36)49-41(32-17-7-4-8-18-32,33-19-9-5-10-20-33)34-21-11-6-12-22-34/h4-24,27,35,37H,25-26,28-29H2,1-3H3,(H,42,45)/t35-,37+/m1/s1.
What are the key properties of tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate?
tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 706.93 g/mol, XLogP of 7.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 70001493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).