Tc14007

Structural Information

Molecular Formula

C₈₃H₁₄₁N₃₅O₁₈S₂

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

InChI

InChI=1S/C83H141N35O18S2/c84-31-3-1-15-52-68(126)113-58(16-2-4-32-85)76(134)118-40-12-22-63(118)75(133)115-60(42-47-25-29-50(121)30-26-47)72(130)112-55(19-9-37-103-81(95)96)67(125)110-56(20-10-38-104-82(97)135)69(127)116-61(73(131)106-48(43-119)13-5-33-99-77(87)88)44-137-138-45-62(74(132)114-59(41-46-23-27-49(120)28-24-46)71(129)111-54(66(124)108-52)18-8-36-102-80(93)94)117-70(128)57(21-11-39-105-83(98)136)109-65(123)53(17-7-35-101-79(91)92)107-64(122)51(86)14-6-34-100-78(89)90/h23-30,43,48,51-63,120-121H,1-22,31-42,44-45,84-86H2,(H,106,131)(H,107,122)(H,108,124)(H,109,123)(H,110,125)(H,111,129)(H,112,130)(H,113,126)(H,114,132)(H,115,133)(H,116,127)(H,117,128)(H4,87,88,99)(H4,89,90,100)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H3,97,104,135)(H3,98,105,136)/t48-,51-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1

InChIKey

NAZYKHQIUAEUTJ-MMKAJOCPSA-N

Compound name

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

Related CIDs

• CID 16130536