benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate

C33H34N2O6S2 — CID 70001499

IUPACbenzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate
SMILESCOc1ccc(CSC2CC(C(=O)N(C)CC(=O)OCc3ccccc3)N(S(=O)(=O)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C33H34N2O6S2/c1-34(21-32(36)41-22-24-9-4-3-5-10-24)33(37)30-19-28(42-23-25-15-17-27(40-2)18-16-25)20-35(30)43(38,39)31-14-8-12-26-11-6-7-13-29(26)31/h3-18,28,30H,19-23H2,1-2H3
InChIKeyOWGJRVRUPXWKNF-UHFFFAOYSA-N
MW618.78 g/mol
LogP5.12
Rot. Bonds11

About benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate

benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate (PubChem CID 70001499) has the molecular formula C33H34N2O6S2 and a molecular weight of 618.78 g/mol. Its IUPAC name is benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate
PubChem CID70001499
Molecular FormulaC33H34N2O6S2
Molecular Weight618.78 g/mol
Exact Mass618.19
IUPAC Namebenzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate
SMILESCOc1ccc(CSC2CC(C(=O)N(C)CC(=O)OCc3ccccc3)N(S(=O)(=O)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C33H34N2O6S2/c1-34(21-32(36)41-22-24-9-4-3-5-10-24)33(37)30-19-28(42-23-25-15-17-27(40-2)18-16-25)20-35(30)43(38,39)31-14-8-12-26-11-6-7-13-29(26)31/h3-18,28,30H,19-23H2,1-2H3
InChIKeyOWGJRVRUPXWKNF-UHFFFAOYSA-N
XLogP5.12
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate with MolForge

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Related Compounds

2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid
CID 70000590
(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 18618295
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
CID 70000245
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57063871
N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid
CID 86584809
(3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid
CID 16656575
(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
CID 138720589
(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 56973809
[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 87831882
1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 19978617
3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine
CID 69432370

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate?
The IUPAC name of benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate (CID 70001499) is benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate.
What is the SMILES notation for benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate?
The canonical SMILES for benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate is COc1ccc(CSC2CC(C(=O)N(C)CC(=O)OCc3ccccc3)N(S(=O)(=O)c3cccc4ccccc34)C2)cc1.
What is the InChIKey of benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate?
The InChIKey is OWGJRVRUPXWKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O6S2/c1-34(21-32(36)41-22-24-9-4-3-5-10-24)33(37)30-19-28(42-23-25-15-17-27(40-2)18-16-25)20-35(30)43(38,39)31-14-8-12-26-11-6-7-13-29(26)31/h3-18,28,30H,19-23H2,1-2H3.
What are the key properties of benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate?
benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate has a molecular weight of 618.78 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate is sourced from PubChem (CID 70001499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).