L-Tyrosyl-N⁵-(diaminomethylene)-D-ornithyl-N-{[(2S)-1-(4-nitro-L-phenylalanyl)-2-pyrrolidinyl]carbonyl}glycinamide acetate (1:2)
[CAS# 88331-14-0]

Identification

• Name: L-Tyrosyl-N⁵-(diaminomethylene)-D-ornithyl-N-{[(2S)-1-(4-nitro-L-phenylalanyl)-2-pyrrolidinyl]carbonyl}glycinamide acetate (1:2)
• Synonyms: BW 443C; BW-443C; Tyr-arg-gly-(4-nitro-phe)-pro-NH2
• Molecular Formula: C₃₅H₅₀N₁₀O₁₂
• Molecular Weight: 802.83
• CAS Registry Number: 88331-14-0
• SMILES: O=C(NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)CCC/N=C(\N)N)[C@H]3N(C(=O)[C@@H](N)Cc2ccc([N+]([O-])=O)cc2)CCC3.O=C(O)C.O=C(O)C
• InChI: 1S/C31H42N10O8.2C2H4O2/c32-22(15-19-7-11-21(42)12-8-19)27(44)38-24(3-1-13-36-31(34)35)28(45)37-17-26(43)39-29(46)25-4-2-14-40(25)30(47)23(33)16-18-5-9-20(10-6-18)41(48)49;2*1-2(3)4/h5-12,22-25,42H,1-4,13-17,32-33H2,(H,37,45)(H,38,44)(H4,34,35,36)(H,39,43,46);2*1H3,(H,3,4)/t22-,23-,24+,25-;;/m0../s1
• InChIKey: BXIXBSNBJITKTA-XUGSSHSWSA-N