(4r,7s,10s,13s,16r,17e,19r,22s,25s,28s,31r)-31-[[(2r)-3-(1-adamantylmethylsulfanyl)-2-[[(2s)-2-[[(2s)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-19,22-bis(4-aminobutyl)-n-[(2s)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-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

Structural Information

Molecular Formula

C₉₀H₁₅₁N₃₃O₁₆S₃

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](CSCC34CC5CC(C3)CC(C5)C4)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/C90H151N33O16S3/c1-50-20-25-56(12-2-4-30-91)112-74(129)61(14-3-5-31-92)115-75(130)63(17-9-35-109-87(101)102)118-80(135)67(42-52-23-28-58(125)29-24-52)120-83(138)70(123-81(136)68(46-140-49-90-43-53-38-54(44-90)40-55(39-53)45-90)121-77(132)62(16-8-34-108-86(99)100)114-73(128)59(93)13-6-32-106-84(95)96)48-142-141-47-69(82(137)113-60(71(94)126)15-7-33-107-85(97)98)122-78(133)65(19-11-37-111-89(105)139)116-76(131)64(18-10-36-110-88(103)104)117-79(134)66(119-72(50)127)41-51-21-26-57(124)27-22-51/h20-29,50,53-56,59-70,124-125H,2-19,30-49,91-93H2,1H3,(H2,94,126)(H,112,129)(H,113,137)(H,114,128)(H,115,130)(H,116,131)(H,117,134)(H,118,135)(H,119,127)(H,120,138)(H,121,132)(H,122,133)(H,123,136)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H3,105,111,139)/b25-20+/t50-,53?,54?,55?,56-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,90?/m1/s1

InChIKey

XTEHZFQHFIXTPO-FTPLASCUSA-N

Compound name

(4R,7S,10S,13S,16R,17E,19R,22S,25S,28S,31R)-31-[[(2R)-3-(1-adamantylmethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-19,22-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-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 16204741