Schembl29932186

Structural Information

Molecular Formula

C₈₀H₁₃₅N₃₅O₁₈S₂

SMILES

C[C@@H]1C(=O)N2CCC[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)N1)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CCCNC(=N)N)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)CC4=CC=C(C=C4)O

InChI

InChI=1S/C80H135N35O18S2/c1-42-72(130)115-37-11-20-59(115)71(129)112-56(39-44-23-27-46(117)28-24-44)68(126)109-51(16-7-33-99-77(89)90)64(122)107-53(18-9-36-102-80(95)133)66(124)113-57(69(127)110-54(73(131)132)19-10-35-101-79(93)94)40-134-135-41-58(114-65(123)52(17-8-34-100-78(91)92)106-62(120)49(14-5-31-97-75(85)86)104-60(118)47(82)12-4-30-96-74(83)84)70(128)111-55(38-43-21-25-45(116)26-22-43)67(125)108-50(15-6-32-98-76(87)88)63(121)105-48(61(119)103-42)13-2-3-29-81/h21-28,42,47-59,116-117H,2-20,29-41,81-82H2,1H3,(H,103,119)(H,104,118)(H,105,121)(H,106,120)(H,107,122)(H,108,125)(H,109,126)(H,110,127)(H,111,128)(H,112,129)(H,113,124)(H,114,123)(H,131,132)(H4,83,84,96)(H4,85,86,97)(H4,87,88,98)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)(H3,95,102,133)/t42-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+/m1/s1

InChIKey

YUHOMAHYOYSCDD-VTLFZPQOSA-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]-5-carbamimidamidopentanoyl]amino]-9,26-bis(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-3-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 16130524