(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-[[(2r)-2-[[(2s)-2-[[(2s)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-benzylsulfanylpropanoyl]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

Structural Information

Molecular Formula

C₈₆H₁₄₁N₃₃O₁₆S₃

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](CSCC3=CC=CC=C3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)CC4=CC=C(C=C4)O)CCCNC(=N)N)CCCCN)CCCCN

InChI

InChI=1S/C86H141N33O16S3/c1-49-25-30-53(17-5-7-35-87)108-71(125)58(19-6-8-36-88)111-72(126)60(22-12-40-105-84(97)98)114-77(131)64(44-51-28-33-55(121)34-29-51)116-80(134)67(119-78(132)65(46-136-45-52-15-3-2-4-16-52)117-74(128)59(21-11-39-104-83(95)96)110-70(124)56(89)18-9-37-102-81(91)92)48-138-137-47-66(79(133)109-57(68(90)122)20-10-38-103-82(93)94)118-75(129)62(24-14-42-107-86(101)135)112-73(127)61(23-13-41-106-85(99)100)113-76(130)63(115-69(49)123)43-50-26-31-54(120)32-27-50/h2-4,15-16,25-34,49,53,56-67,120-121H,5-14,17-24,35-48,87-89H2,1H3,(H2,90,122)(H,108,125)(H,109,133)(H,110,124)(H,111,126)(H,112,127)(H,113,130)(H,114,131)(H,115,123)(H,116,134)(H,117,128)(H,118,129)(H,119,132)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H4,97,98,105)(H4,99,100,106)(H3,101,107,135)/b30-25+/t49-,53-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+/m1/s1

InChIKey

SOLFEXMQTCTFFG-DLEFFMBSSA-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-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-benzylsulfanylpropanoyl]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 16204740