Schembl29932137

Structural Information

Molecular Formula

C₉₀H₁₃₉N₃₃O₂₀S₂

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)N[C@@H](C(=O)N2C1)CCCNC(=O)N)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)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)CC6=CC=C(C=C6)O

InChI

InChI=1S/C90H139N33O20S2/c91-34-4-3-16-57-73(129)116-62(21-10-41-110-90(103)143)82(138)123-42-12-23-69(123)81(137)120-65(45-50-27-32-55(125)33-28-50)77(133)115-59(18-7-37-106-86(97)98)72(128)113-61(20-9-40-109-89(102)142)75(131)121-67(79(135)117-63(83(139)140)22-11-38-107-87(99)100)47-144-145-48-68(80(136)119-64(44-49-25-30-54(124)31-26-49)76(132)114-60(71(127)112-57)19-8-39-108-88(101)141)122-78(134)66(46-51-24-29-52-13-1-2-14-53(52)43-51)118-74(130)58(17-6-36-105-85(95)96)111-70(126)56(92)15-5-35-104-84(93)94/h1-2,13-14,24-33,43,56-69,124-125H,3-12,15-23,34-42,44-48,91-92H2,(H,111,126)(H,112,127)(H,113,128)(H,114,132)(H,115,133)(H,116,129)(H,117,135)(H,118,130)(H,119,136)(H,120,137)(H,121,131)(H,122,134)(H,139,140)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H3,101,108,141)(H3,102,109,142)(H3,103,110,143)/t56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-/m0/s1

InChIKey

FODMTRTVBSBJLJ-UXNLHULBSA-N

Compound name

(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6-(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 16130650