N2-(4-methylbenzoyl)-arg-arg-nal-cys-tyr-cit-lys-dlys-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula

C₉₇H₁₄₂N₃₂O₂₁S₂

SMILES

CC1=CC=C(C=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CC6=CC=C(C=C6)O)CCCNC(=O)N)CCCCN)CCC(=O)O)CC7=CC=C(C=C7)O)CCCNC(=N)N)CCCNC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N

InChI

InChI=1S/C97H142N32O21S2/c1-53-23-30-58(31-24-53)78(135)117-64(17-7-41-111-93(102)103)79(136)119-67(19-9-43-113-95(106)107)83(140)124-72(50-56-25-32-57-13-2-3-14-59(57)47-56)87(144)128-74-52-152-151-51-73(88(145)116-62(77(99)134)16-6-40-110-92(100)101)127-84(141)68(21-11-45-115-97(109)150)120-81(138)65(18-8-42-112-94(104)105)122-86(143)71(49-55-28-35-61(131)36-29-55)126-90(147)75-22-12-46-129(75)91(148)69(37-38-76(132)133)123-82(139)63(15-4-5-39-98)118-80(137)66(20-10-44-114-96(108)149)121-85(142)70(125-89(74)146)48-54-26-33-60(130)34-27-54/h2-3,13-14,23-36,47,62-75,130-131H,4-12,15-22,37-46,48-52,98H2,1H3,(H2,99,134)(H,116,145)(H,117,135)(H,118,137)(H,119,136)(H,120,138)(H,121,142)(H,122,143)(H,123,139)(H,124,140)(H,125,146)(H,126,147)(H,127,141)(H,128,144)(H,132,133)(H4,100,101,110)(H4,102,103,111)(H4,104,105,112)(H4,106,107,113)(H3,108,114,149)(H3,109,115,150)/t62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75-/m0/s1

InChIKey

UFCAWPIRJAXJDN-GIPRUFCXSA-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-[(4-methylbenzoyl)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 16131696