2-{3-[(5aS,11R,18S,21S,23aS,32S,37aS)-11-Amino-21,32-dibenzyl-5,10,17,20,23,28,31,34,37-nonaoxohexatriacontahydro-5H-tripyrrolo[1,2-a:1',2'-d:1'',2''-p][1,4,7,10,13,16,19,22,25]nonaazacyclohentriacontin-18-yl]propyl}guanidine
[CAS# 71685-02-4]

Identification

• Name: 2-{3-[(5aS,11R,18S,21S,23aS,32S,37aS)-11-Amino-21,32-dibenzyl-5,10,17,20,23,28,31,34,37-nonaoxohexatriacontahydro-5H-tripyrrolo[1,2-a:1',2'-d:1'',2''-p][1,4,7,10,13,16,19,22,25]nonaazacyclohentriacontin-18-yl]propyl}guanidine
• Synonyms: Bradykinin, 1-L-lysine-6-glycine-, cyclic (9-1)-peptide; Bradykinin, cyclo (N-(ε-1)-lys(1)-gly(6))-
• Molecular Formula: C₄₉H₆₉N₁₃O₉
• Molecular Weight: 984.15
• CAS Registry Number: 71685-02-4
• SMILES: O=C1N6[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](N)C(=O)N4[C@H](C(=O)N3[C@H](C(=O)NCC(=O)N[C@H](C(=O)NC1)Cc2ccccc2)CCC3)CCC4)CCC/N=C(\N)N)Cc5ccccc5)CCC6
• InChI: 1S/C49H69N13O9/c50-33-17-7-8-22-53-42(65)34(18-9-23-54-49(51)52)58-44(67)36(28-32-15-5-2-6-16-32)59-46(69)38-20-10-24-60(38)41(64)30-56-43(66)35(27-31-13-3-1-4-14-31)57-40(63)29-55-45(68)37-19-11-25-61(37)48(71)39-21-12-26-62(39)47(33)70/h1-6,13-16,33-39H,7-12,17-30,50H2,(H,53,65)(H,55,68)(H,56,66)(H,57,63)(H,58,67)(H,59,69)(H4,51,52,54)/t33-,34+,35+,36+,37+,38+,39+/m1/s1
• InChIKey: JHZIQZAGVNLSPU-XMDRUOKISA-N

Properties

• Density: 1.452g/cm³ (Cal.)