Schembl29932187

Structural Information

Molecular Formula

C₈₃H₁₄₁N₃₇O₁₉S₂

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(=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(=O)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC4=CC=C(C=C4)O

InChI

InChI=1S/C83H141N37O19S2/c84-30-2-1-13-50-67(128)115-56(20-10-38-107-83(99)139)75(136)120-39-11-21-61(120)74(135)117-58(41-45-24-28-47(122)29-25-45)71(132)114-53(17-7-34-103-79(93)94)66(127)112-55(19-9-37-106-82(98)138)69(130)118-59(72(133)108-49(62(86)123)14-4-31-100-76(87)88)42-140-141-43-60(73(134)116-57(40-44-22-26-46(121)27-23-44)70(131)113-52(65(126)110-50)16-6-33-102-78(91)92)119-68(129)54(18-8-35-104-80(95)96)111-64(125)51(15-5-32-101-77(89)90)109-63(124)48(85)12-3-36-105-81(97)137/h22-29,48-61,121-122H,1-21,30-43,84-85H2,(H2,86,123)(H,108,133)(H,109,124)(H,110,126)(H,111,125)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,134)(H,117,135)(H,118,130)(H,119,129)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H3,97,105,137)(H3,98,106,138)(H3,99,107,139)/t48-,49-,50-,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,61-/m0/s1

InChIKey

JGPFRMWKUMXCQB-MMJWYLGYSA-N

Compound name

(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6-(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-9,26-bis(3-carbamimidamidopropyl)-3,23-bis[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-carboxamide

Related CIDs

• CID 16131531