ARG-GLU(EDANS)-GLU-VAL-ASN-LEU-ASP-ALA-GLU-PHE-(EDABSYL-LYS)-ARG-OH

CAS No.
CCD No.
CCD06667614
Formula
C90 H129 N25 O26 S2
MolWeight
2041.29

Basic Information

Product Name: ARG-GLU(EDANS)-GLU-VAL-ASN-LEU-ASP-ALA-GLU-PHE-(EDABSYL-LYS)-ARG-OH
English Synonyms: ARG-GLU(EDANS)-GLU-VAL-ASN-LEU-ASP-ALA-GLU-PHE-(EDABSYL-LYS)-ARG-OH
MDL Number.: MFCD21608751
H bond acceptor: 51
H bond donor: 26
Smile: CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNS(=O)(=O)c2ccc(cc2)/N=N/c3ccc(cc3)N(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)OS(=O)(=O)c4cccc5c4cccc5NCCN)NC(=O)[C@H](CCCNC(=N)N)N
InChi: InChI=1S/C90H129N25O26S2/c1-49(2)45-66(108-86(133)68(47-71(93)116)111-87(134)76(50(3)4)112-82(129)63(35-38-73(119)120)106-80(127)64(104-78(125)59(92)21-15-41-99-89(94)95)36-39-75(123)141-143(139,140)70-25-14-19-57-58(70)20-13-23-60(57)98-44-40-91)84(131)110-69(48-74(121)122)83(130)102-51(5)77(124)103-62(34-37-72(117)118)81(128)109-67(46-52-17-9-8-10-18-52)85(132)105-61(79(126)107-65(88(135)136)24-16-42-100-90(96)97)22-11-12-43-101-142(137,138)56-32-28-54(29-33-56)114-113-53-26-30-55(31-27-53)115(6)7/h8-10,13-14,17-20,23,25-33,49-51,59,61-69,76,98,101H,11-12,15-16,21-22,24,34-48,91-92H2,1-7H3,(H2,93,116)(H,102,130)(H,103,124)(H,104,125)(H,105,132)(H,106,127)(H,107,126)(H,108,133)(H,109,128)(H,110,131)(H,111,134)(H,112,129)(H,117,118)(H,119,120)(H,121,122)(H,135,136)(H4,94,95,99)(H4,96,97,100)/b114-113+/t51-,59-,61-,62-,63-,64-,65-,66-,67-,68-,69-,76-/m0/s1
InChiKey: InChIKey=IFLCVGHHZZIQRV-JJWRIFKKSA-N

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