Myr-tw70

Structural Information

Molecular Formula

C₁₀₂H₁₆₈N₃₄O₁₇S₂

SMILES

CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CC5=CC=C(C=C5)O)CCCNC(=N)N)CCCCN)CCCCN)CC6=CC=C(C=C6)O)CCCNC(=N)N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N

InChI

InChI=1S/C102H168N34O17S2/c1-2-3-4-5-6-7-8-9-10-11-12-38-83(139)123-70(33-22-51-118-99(109)110)85(141)127-75(36-25-54-121-102(115)116)89(145)132-79(58-64-59-122-68-28-14-13-27-67(64)68)93(149)135-81-61-155-154-60-80(94(150)124-69(84(106)140)32-21-50-117-98(107)108)134-90(146)72(30-16-19-48-104)126-87(143)74(35-24-53-120-101(113)114)129-92(148)78(57-63-41-45-66(138)46-42-63)133-96(152)82-37-26-55-136(82)97(153)76(31-17-20-49-105)130-88(144)71(29-15-18-47-103)125-86(142)73(34-23-52-119-100(111)112)128-91(147)77(131-95(81)151)56-62-39-43-65(137)44-40-62/h13-14,27-28,39-46,59,69-82,122,137-138H,2-12,15-26,29-38,47-58,60-61,103-105H2,1H3,(H2,106,140)(H,123,139)(H,124,150)(H,125,142)(H,126,143)(H,127,141)(H,128,147)(H,129,148)(H,130,144)(H,131,151)(H,132,145)(H,133,152)(H,134,146)(H,135,149)(H4,107,108,117)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)(H4,115,116,121)/t69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-/m0/s1

InChIKey

VWKLIXINTAMLDC-WXHWEROQSA-N

Compound name

(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6,23-tris(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-15-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-(tetradecanoylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-9,26-bis(3-carbamimidamidopropyl)-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 16130414