Schembl29932113

Structural Information

Molecular Formula

C₈₀H₁₃₅N₃₃O₁₇S₂

SMILES

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

InChI

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

HOOQJNWLMRXGCA-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-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-9-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 16130523