(4-Nitrophenyl)methyl (2S,4S)-4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-1-pyrrolidinecarboxylate

C₂₀H₂₈N₄O₉S₂CAS 491878-06-9532.58 g/mol

Open in Covalent MOL file

Nitro Primary Amine Sulfide Tertiary Amine

Properties

Molecular formula: C₂₀H₂₈N₄O₉S₂
Molar mass: 532.58 g/mol
Exact mass: 532.1298 Da
logP: 2.39Crippen estimate
Polar surface area: 179.4 Å²
H-bond donors / acceptors: 1 / 10
Rotatable bonds: 7

Identifiers

CAS number

491878-06-9

SMILES

CC(=O)S[C@H]1C[C@@H](CN(C(=O)OC(C)(C)C)S(N)(=O)=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1

InChIKey

JECWBBGYVBPHIH-IRXDYDNUSA-N

InChI

InChI=1S/C20H28N4O9S2/c1-13(25)34-17-9-16(10-23(35(21,30)31)19(27)33-20(2,3)4)22(11-17)18(26)32-12-14-5-7-15(8-6-14)24(28)29/h5-8,16-17H,9-12H2,1-4H3,(H2,21,30,31)/t16-,17-/m0/s1

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Names and synonyms

3 names

1-Pyrrolidinecarboxylic acid, 4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, (4-nitrophenyl)methyl ester, (2S,4S)-
4-Nitrobenzyl (2S,4S)-4-acetylthio-2-[[N-sulfamoyl-N-(tert-butoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
(2S,4S)-4-(Acetylthio)-2-(((tert-butoxycarbonyl)(sulfamoyl)amino)methyl)pyrrolidine-1-carboxylic acid 4-nitrobenzyl ester

Work with (4-Nitrophenyl)methyl (2S,4S)-4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-1-pyrrolidinecarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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