2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid

C26H28N2O6S2 — CID 70000590

IUPAC2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid
SMILESCOc1ccc(CS[C@@H]2C[C@@H](C(=O)N(C)CC(=O)O)N(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C26H28N2O6S2/c1-27(16-25(29)30)26(31)24-14-22(35-17-18-7-10-21(34-2)11-8-18)15-28(24)36(32,33)23-12-9-19-5-3-4-6-20(19)13-23/h3-13,22,24H,14-17H2,1-2H3,(H,29,30)/t22-,24+/m1/s1
InChIKeyYRJFPMWVVNMFRN-VWNXMTODSA-N
MW528.65 g/mol
LogP3.46
Rot. Bonds9

About 2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid

2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid (PubChem CID 70000590) has the molecular formula C26H28N2O6S2 and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid
PubChem CID70000590
Molecular FormulaC26H28N2O6S2
Molecular Weight528.65 g/mol
Exact Mass528.14
IUPAC Name2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid
SMILESCOc1ccc(CS[C@@H]2C[C@@H](C(=O)N(C)CC(=O)O)N(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C26H28N2O6S2/c1-27(16-25(29)30)26(31)24-14-22(35-17-18-7-10-21(34-2)11-8-18)15-28(24)36(32,33)23-12-9-19-5-3-4-6-20(19)13-23/h3-13,22,24H,14-17H2,1-2H3,(H,29,30)/t22-,24+/m1/s1
InChIKeyYRJFPMWVVNMFRN-VWNXMTODSA-N
XLogP3.46
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid with MolForge

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Related Compounds

(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 18618295
3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
CID 70000245
benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate
CID 70001499
N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid
CID 86584809
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate
CID 11168715
(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 59886937
methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate
CID 141046954
S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate
CID 141072281
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57063871
(2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide
CID 70002482

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid (CID 70000590) is 2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid is COc1ccc(CS[C@@H]2C[C@@H](C(=O)N(C)CC(=O)O)N(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1.
What is the InChIKey of 2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid?
The InChIKey is YRJFPMWVVNMFRN-VWNXMTODSA-N. The full InChI is InChI=1S/C26H28N2O6S2/c1-27(16-25(29)30)26(31)24-14-22(35-17-18-7-10-21(34-2)11-8-18)15-28(24)36(32,33)23-12-9-19-5-3-4-6-20(19)13-23/h3-13,22,24H,14-17H2,1-2H3,(H,29,30)/t22-,24+/m1/s1.
What are the key properties of 2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid?
2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid has a molecular weight of 528.65 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 70000590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).