Pol1638

Structural Information

Molecular Formula

C₈₉H₁₃₅N₃₁O₁₉S₂

SMILES

C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@@H]3C(=O)N2C1)CCCCN)CCCNC(=O)N)CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCNC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O

InChI

InChI=1S/C89H135N31O19S2/c90-34-4-3-16-61-81(134)120-42-12-23-69(120)82(135)119-41-11-22-68(119)80(133)116-64(45-50-27-32-55(122)33-28-50)76(129)110-58(18-7-37-104-86(96)97)71(124)109-60(20-9-40-107-89(101)139)74(127)117-66(78(131)113-62(83(136)137)21-10-38-105-87(98)99)47-140-141-48-67(79(132)115-63(44-49-25-30-54(121)31-26-49)75(128)111-59(72(125)112-61)19-8-39-106-88(100)138)118-77(130)65(46-51-24-29-52-13-1-2-14-53(52)43-51)114-73(126)57(17-6-36-103-85(94)95)108-70(123)56(91)15-5-35-102-84(92)93/h1-2,13-14,24-33,43,56-69,121-122H,3-12,15-23,34-42,44-48,90-91H2,(H,108,123)(H,109,124)(H,110,129)(H,111,128)(H,112,125)(H,113,131)(H,114,126)(H,115,132)(H,116,133)(H,117,127)(H,118,130)(H,136,137)(H4,92,93,102)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H3,100,106,138)(H3,101,107,139)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+/m0/s1

InChIKey

AMEPXBTZHGFQPL-IZLJOWKPSA-N

Compound name

(2S)-2-[[(3R,9S,12S,15S,18R,23R,26S,29S,32S,35S)-9-(4-aminobutyl)-18-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-29-(3-carbamimidamidopropyl)-12,26-bis[3-(carbamoylamino)propyl]-15,32-bis[(4-hydroxyphenyl)methyl]-2,8,11,14,17,25,28,31,34-nonaoxo-20,21-dithia-1,7,10,13,16,24,27,30,33-nonazatricyclo[33.3.0.03,7]octatriacontane-23-carbonyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 16136388