Schembl29932166

Structural Information

Molecular Formula

C₇₇H₁₃₈N₃₆O₁₇S₂

SMILES

C[C@H]1C(=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)N2CCC[C@H]2C(=O)N1)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(=N)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCNC(=O)N)CCCNC(=N)N

InChI

InChI=1S/C77H138N36O17S2/c1-41-57(115)102-46(17-7-31-95-72(83)84)59(117)105-50(21-11-36-100-77(93)130)64(122)111-54(66(124)109-52(70(128)129)22-12-35-99-76(91)92)39-131-132-40-55(112-63(121)49(20-10-34-98-75(89)90)106-60(118)47(18-8-32-96-73(85)86)103-58(116)44(80)14-6-30-94-71(81)82)67(125)110-53(38-42-24-26-43(114)27-25-42)65(123)107-48(19-9-33-97-74(87)88)61(119)104-45(15-2-4-28-78)62(120)108-51(16-3-5-29-79)69(127)113-37-13-23-56(113)68(126)101-41/h24-27,41,44-56,114H,2-23,28-40,78-80H2,1H3,(H,101,126)(H,102,115)(H,103,116)(H,104,119)(H,105,117)(H,106,118)(H,107,123)(H,108,120)(H,109,124)(H,110,125)(H,111,122)(H,112,121)(H,128,129)(H4,81,82,94)(H4,83,84,95)(H4,85,86,96)(H4,87,88,97)(H4,89,90,98)(H4,91,92,99)(H3,93,100,130)/t41-,44-,45-,46-,47-,48-,49-,50-,51+,52-,53-,54-,55-,56-/m0/s1

InChIKey

FGBFFZNRNOVGQA-JLDNZPAUSA-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-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-9,26-bis(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-12-[(4-hydroxyphenyl)methyl]-29-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 16130526