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Amb1010012

Duplicate ID
Molecule Name 19-(tert-butyl) 1-methyl 17-amino-14-{4-[(tert-butoxycarbonyl)amino]butyl}-11-[3-(tert-butoxy)-3-oxopropyl]-2-(1H-indol-3-ylmethyl)-5-isopropyl-4,7,10,13,16-pentaoxo-8-[(tritylsulfanyl)methyl]-3,6,9,1 2,15-pentaazanonadecane-1,19-dioate
19-tert-butyl 1-methyl 17-amino-14-{4-[(tert-butoxycarbonyl)amino]butyl}-11-(3-tert-butoxy-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5-isopropyl-4,7,10,13,16-pentaoxo-8-[(tritylthio)methyl]-3,6,9,12,15-pentaazanonadecane-1,19-dioate (non-preferred name)
SmilesCOC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)OC(C)(C)C)N)CCCCNC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
Cas Number
InchiKeyUUCGPPBWWXPPMY-UHFFFAOYSA-N
InChi InChI=1S/C67H90N8O13S/c1-42(2)56(61(82)73-52(62(83)85-12)38-43-40-70-49-33-23-22-32-47(43)49)75-60(81)53(41-89-67(44-26-16-13-17-27-44,45-28-18-14-19-29-45)46-30-20-15-21-31-46)74-59(80)51(35-36-54(76)86-64(3,4)5)72-58(79)50(34-24-25-37-69-63(84)88-66(9,10)11)71-57(78)48(68)39-55(77)87-65(6,7)8/h13-23,26-33,40,42,48,50-53,56,70H,24-25,34-39,41,68H2,1-12H3,(H,69,84)(H,71,78)(H,72,79)(H,73,82)(H,74,80)(H,75,81)
Formula C67H90N8O13S
Molecular weight 1247.54
Rings 5
logP 10.6104
PSA 329.84
MR 342.64
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