Schembl29932059

Structural Information

Molecular Formula

C₈₃H₁₄₁N₃₅O₁₉S₂

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)CCCCN)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)O)CCCNC(=O)N)CCCNC(=N)N)CC4=CC=C(C=C4)O

InChI

InChI=1S/C83H141N35O19S2/c84-31-3-1-14-50-67(125)112-56(15-2-4-32-85)75(133)118-40-12-22-62(118)74(132)115-59(42-46-25-29-48(120)30-26-46)71(129)111-53(18-8-35-101-79(91)92)66(124)109-55(20-10-39-105-83(98)137)69(127)116-60(72(130)113-57(76(134)135)21-11-37-103-81(95)96)43-138-139-44-61(73(131)114-58(41-45-23-27-47(119)28-24-45)70(128)110-52(65(123)107-50)17-7-34-100-78(89)90)117-68(126)54(19-9-36-102-80(93)94)108-64(122)51(16-6-33-99-77(87)88)106-63(121)49(86)13-5-38-104-82(97)136/h23-30,49-62,119-120H,1-22,31-44,84-86H2,(H,106,121)(H,107,123)(H,108,122)(H,109,124)(H,110,128)(H,111,129)(H,112,125)(H,113,130)(H,114,131)(H,115,132)(H,116,127)(H,117,126)(H,134,135)(H4,87,88,99)(H4,89,90,100)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H3,97,104,136)(H3,98,105,137)/t49-,50-,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-/m0/s1

InChIKey

UAWHMCRNLSRLPC-HWTOFXQGSA-N

Compound name

(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-9,26-bis(3-carbamimidamidopropyl)-23-[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 16130530