N2-(2,4-difluorobenzoyl)-arg-arg-nal-cys-tyr-cit-lys-dlys-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula

C₉₆H₁₃₈F₂N₃₂O₂₁S₂

SMILES

C1C[C@H]2C(=O)N[C@H](C(=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)N2C1)CCC(=O)O)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C6=C(C=C(C=C6)F)F)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O

InChI

InChI=1S/C96H138F2N32O21S2/c97-56-28-33-59(60(98)48-56)77(136)118-63(16-6-38-112-92(103)104)78(137)120-66(18-8-40-114-94(107)108)82(141)125-71(47-53-22-27-54-12-1-2-13-55(54)44-53)86(145)129-73-50-153-152-49-72(87(146)117-61(76(100)135)15-5-37-111-91(101)102)128-83(142)67(20-10-42-116-96(110)151)121-80(139)64(17-7-39-113-93(105)106)123-85(144)70(46-52-25-31-58(132)32-26-52)127-89(148)74-21-11-43-130(74)90(149)68(34-35-75(133)134)124-81(140)62(14-3-4-36-99)119-79(138)65(19-9-41-115-95(109)150)122-84(143)69(126-88(73)147)45-51-23-29-57(131)30-24-51/h1-2,12-13,22-33,44,48,61-74,131-132H,3-11,14-21,34-43,45-47,49-50,99H2,(H2,100,135)(H,117,146)(H,118,136)(H,119,138)(H,120,137)(H,121,139)(H,122,143)(H,123,144)(H,124,140)(H,125,141)(H,126,147)(H,127,148)(H,128,142)(H,129,145)(H,133,134)(H4,101,102,111)(H4,103,104,112)(H4,105,106,113)(H4,107,108,114)(H3,109,115,150)(H3,110,116,151)/t61-,62-,63-,64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-/m0/s1

InChIKey

WFNWWWZNBBDEQY-OHRJVICWSA-N

Compound name

3-[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6-(4-aminobutyl)-20-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[(2,4-difluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[3-(carbamoylamino)propyl]-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]pentatriacontan-3-yl]propanoic acid

Related CIDs

• CID 16131689