IUPAC Name
acetic acid;2-[(3S,6S,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
Synonyms
L-Cysteinamide, N6-(aminoiminomethyl)-N2-(3-mercapto-1-oxopropyl)-L-lysylglycyl-L-α-aspartyl-L-tryptophyl-L-prolyl-, cyclic (1→6)-disulfide, acetate (1:x); deamino-Cys(1)-hArg-Gly-Asp-Trp-Pro-Cys(1)-NH2.xCH3CO2H; deamino-cysteinyl-L-homoarginyl-glycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide (1->7)-disulfide acetic acid; Mpr-Har-Gly-Asp-Trp-Pro-Cys-NH2 acetate
Related CAS
148031-34-9 (free base) 188627-80-7 (free base) 1248559-53-6 (monoacetate salt)
Appearance
White to Beige Powder
Sequence
deamino-Cys-hArg-Gly-Asp-Trp-Pro-Cys-NH2.xCH3CO2H (Disulfide bridge: Cys1-Cys7)
Storage
Store at -20°C, away from moisture and light
Solubility
Soluble in DMSO
InChI
InChI=1S/C35H49N11O9S2.C2H4O2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25;1-2(3)4/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39);1H3,(H,3,4)/t22-,23-,24-,25-,26-;/m0./s1
InChI Key
KWKBRYJYRIUYEI-QMYFOHRPSA-N
Canonical SMILES
CC(=O)O.C1CC2C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N
