N^ind-mts-t(e)-134-nh2

Structural Information

Molecular Formula

C₉₆H₁₅₀N₃₄O₁₈S₃

SMILES

C[C@@H]1/C=C/[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=C(C=C2)O)CCCNC(=N)N)CCCNC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](CC3=CN(C4=CC=CC=C43)S(=O)(=O)C5=C(C=C(C=C5C)C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)CC6=CC=C(C=C6)O)CCCNC(=N)N)CCCCN)CCCCN

InChI

InChI=1S/C96H150N34O18S3/c1-53-45-55(3)77(56(4)46-53)151(147,148)130-50-59(63-18-5-6-26-76(63)130)49-73(127-84(139)67(22-13-41-114-93(105)106)120-80(135)64(99)19-11-39-112-91(101)102)88(143)129-75-52-150-149-51-74(89(144)119-65(78(100)133)21-12-40-113-92(103)104)128-85(140)70(25-16-44-117-96(111)146)122-83(138)69(24-15-43-116-95(109)110)123-86(141)71(47-57-28-33-61(131)34-29-57)125-79(134)54(2)27-32-60(17-7-9-37-97)118-81(136)66(20-8-10-38-98)121-82(137)68(23-14-42-115-94(107)108)124-87(142)72(126-90(75)145)48-58-30-35-62(132)36-31-58/h5-6,18,26-36,45-46,50,54,60,64-75,131-132H,7-17,19-25,37-44,47-49,51-52,97-99H2,1-4H3,(H2,100,133)(H,118,136)(H,119,144)(H,120,135)(H,121,137)(H,122,138)(H,123,141)(H,124,142)(H,125,134)(H,126,145)(H,127,139)(H,128,140)(H,129,143)(H4,101,102,112)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H3,111,117,146)/b32-27+/t54-,60-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+/m1/s1

InChIKey

AJEIPLRKLOFRCM-WPNGWFQCSA-N

Compound name

(4R,7S,10S,13S,16R,17E,19R,22S,25S,28S,31R)-19,22-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-31-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]propanoyl]amino]-10,25-bis(3-carbamimidamidopropyl)-7-[3-(carbamoylamino)propyl]-13,28-bis[(4-hydroxyphenyl)methyl]-16-methyl-6,9,12,15,21,24,27,30-octaoxo-1,2-dithia-5,8,11,14,20,23,26,29-octazacyclodotriacont-17-ene-4-carboxamide

Related CIDs

• CID 16204738