DOTA-[PRO1,TYR4]BOMBESIN (1-14)

593287-40-2

MFCD20134061

C90 H136 N28 O25 S

2042.3

InChI=1S/C90H136N28O25S/c1-49(2)35-62(85(139)106-58(78(94)132)23-34-144-6)110-86(140)65(38-54-41-97-48-102-54)104-72(124)43-101-89(143)77(50(3)4)113-79(133)51(5)103-84(138)64(37-53-40-99-57-12-8-7-11-56(53)57)112-83(137)60(19-21-68(91)120)108-87(141)66(39-70(93)122)105-71(123)42-100-80(134)63(36-52-15-17-55(119)18-16-52)111-81(135)59(13-9-24-98-90(95)96)107-82(136)61(20-22-69(92)121)109-88(142)67-14-10-25-118(67)73(125)44-114-26-28-115(45-74(126)127)30-32-117(47-76(130)131)33-31-116(29-27-114)46-75(128)129/h7-8,11-12,15-18,40-41,48-51,58-67,77,99,119H,9-10,13-14,19-39,42-47H2,1-6H3,(H2,91,120)(H2,92,121)(H2,93,122)(H2,94,132)(H,97,102)(H,100,134)(H,101,143)(H,103,138)(H,104,124)(H,105,123)(H,106,139)(H,107,136)(H,108,141)(H,109,142)(H,110,140)(H,111,135)(H,112,137)(H,113,133)(H,126,127)(H,128,129)(H,130,131)(H4,95,96,98)/t51-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,77-/m0/s1

InChIKey=GKGRKZIBRKPDEY-OJRDFMJISA-N

CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](Cc4ccc(cc4)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O

pro_donors:26

pro_acceptors:53

XLogP3:-18.0

Bulk/Fine:F