N-Nitro-1,2,3,4-tetradehydro (2S,4S)-Argatroban Benzyl Ester

Analyte Name

N-Nitro-1,2,3,4-tetradehydro (2S,4S)-Argatroban Benzyl Ester

Molecular Formula

C30 H37 N7 O7 S

Molecular Weight

639.722

Accurate Mass

639.248

SMILES

C[C@H]1CCN([C@H](C1)C(=O)OCc2ccccc2)C(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NS(=O)(=O)c3cccc4cc(C)cnc34

InChI

InChI=1S/C30H37N7O7S/c1-20-13-15-36(25(17-20)29(39)44-19-22-8-4-3-5-9-22)28(38)24(11-7-14-32-30(31)34-37(40)41)35-45(42,43)26-12-6-10-23-16-21(2)18-33-27(23)26/h3-6,8-10,12,16,18,20,24-25,35H,7,11,13-15,17,19H2,1-2H3,(H3,31,32,34)/t20-,24-,25+/m0/s1

IUPAC

benzyl (2R,4S)-4-methyl-1-[(2S)-2-[(3-methylquinolin-8-yl)sulfonylamino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]piperidine-2-carboxylate

Alternate CAS Number

367952-84-9 - (2R,4R) isomer

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat