IUPAC Name
(4R,7S,10S,13R,16S,19R,24R,27S,30R,33S,36S,39R)-10,33-bis(4-aminobutyl)-19,24-bis[[(2R)-2-amino-3-phenylpropanoyl]amino]-16,27-dibenzyl-4-N,39-N-bis[(2R,3R)-1,3-dihydroxybutan-2-yl]-7,36-bis[(1R)-1-hydroxyethyl]-13,30-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,25,28,31,34,37-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,26,29,32,35,38-decazacyclotetracontane-4,39-dicarboxamide
Synonyms
(H-D-Phe-Cys-Phe-D-Trp-Lys-Thr-Cys-L-threoninol)2 (Disulfide bridge: Cys2A-Cys2B, Cys7A-Cys7B); D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-L-threoninol (2->2'),(7->7')-bis(disulfide) compound with D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-L-threoninol; L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-, bimol. cyclic (2→2'),(7→7')-bis(disulfide)
Sequence
(FCFWKTCT-ol)A (FCFWKTCT-ol)B (Disulfide bridge: Cys2A-Cys2B, Cys7A-Cys7B)
Solubility
Soluble in DMSO
InChI
InChI=1S/C98H132N20O20S4/c1-55(121)77(49-119)111-95(135)81-53-141-142-54-82(96(136)112-78(50-120)56(2)122)116-98(138)84(58(4)124)118-88(128)72(38-22-24-40-100)106-92(132)76(46-64-48-104-70-36-20-18-34-66(64)70)110-90(130)74(44-62-31-15-8-16-32-62)108-94(134)80(114-86(126)68(102)42-60-27-11-6-12-28-60)52-140-139-51-79(113-85(125)67(101)41-59-25-9-5-10-26-59)93(133)107-73(43-61-29-13-7-14-30-61)89(129)109-75(45-63-47-103-69-35-19-17-33-65(63)69)91(131)105-71(37-21-23-39-99)87(127)117-83(57(3)123)97(137)115-81/h5-20,25-36,47-48,55-58,67-68,71-84,103-104,119-124H,21-24,37-46,49-54,99-102H2,1-4H3,(H,105,131)(H,106,132)(H,107,133)(H,108,134)(H,109,129)(H,110,130)(H,111,135)(H,112,136)(H,113,125)(H,114,126)(H,115,137)(H,116,138)(H,117,127)(H,118,128)/t55-,56-,57-,58-,67-,68-,71+,72+,73+,74+,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+/m1/s1
InChI Key
USPMGGIWMBXPCN-MPABSRDBSA-N
Canonical SMILES
O=C(NC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CO)C(O)C)CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC=2C=CC=CC2)CSSC1)CC=3C=CC=CC3)CC4=CNC=5C=CC=CC54)CCCCN)C(O)C)C(=O)NC(CO)C(O)C)C(O)C)CCCCN)CC6=CNC=7C=CC=CC76)CC=8C=CC=CC8)C(N)CC=9C=CC=CC9
