Schembl29932230

Structural Information

Molecular Formula

C₈₀H₁₃₅N₃₃O₁₇S₂

SMILES

C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC3=CC=C(C=C3)O)CCCNC(=N)N)CCCCN)CCCCN)CC4=CC=C(C=C4)O)CCCNC(=N)N)CCCNC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C=O)N

InChI

InChI=1S/C80H135N33O17S2/c1-44(83)62(117)102-51(16-7-33-96-76(86)87)63(118)104-54(19-10-36-99-79(92)93)68(123)112-60-43-132-131-42-59(71(126)101-47(41-114)13-6-32-95-75(84)85)111-67(122)55(20-11-37-100-80(94)130)105-65(120)53(18-9-35-98-78(90)91)107-70(125)58(40-46-24-28-49(116)29-25-46)110-73(128)61-21-12-38-113(61)74(129)56(15-3-5-31-82)108-66(121)50(14-2-4-30-81)103-64(119)52(17-8-34-97-77(88)89)106-69(124)57(109-72(60)127)39-45-22-26-48(115)27-23-45/h22-29,41,44,47,50-61,115-116H,2-21,30-40,42-43,81-83H2,1H3,(H,101,126)(H,102,117)(H,103,119)(H,104,118)(H,105,120)(H,106,124)(H,107,125)(H,108,121)(H,109,127)(H,110,128)(H,111,122)(H,112,123)(H4,84,85,95)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H3,94,100,130)/t44-,47-,50-,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,61-/m0/s1

InChIKey

OIRNDJZOCMGWLG-HWUYYRQNSA-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-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]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 16130518