Tmg-140-nh2

Structural Information

Molecular Formula

C₉₅H₁₅₄N₃₆O₁₇S₂

SMILES

CN(C)C(N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C4CCCN4C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CC5=CC=C(C=C5)O)CCCNC(=N)N)CCCCN)CCCCN)CC6=CC=C(C=C6)O)CCCNC(=N)N)CCCNC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)N(C)C

InChI

InChI=1S/C95H154N36O17S2/c1-129(2)95(130(3)4)128-67(27-15-45-114-93(107)108)81(140)119-65(25-14-44-113-92(105)106)79(138)123-71(51-56-29-34-57-18-5-6-19-58(57)48-56)84(143)127-73-53-150-149-52-72(85(144)116-61(75(98)134)22-11-41-110-89(99)100)126-80(139)66(26-16-46-115-94(109)148)118-77(136)64(24-13-43-112-91(103)104)121-83(142)70(50-55-32-37-60(133)38-33-55)125-87(146)74-28-17-47-131(74)88(147)68(21-8-10-40-97)122-78(137)62(20-7-9-39-96)117-76(135)63(23-12-42-111-90(101)102)120-82(141)69(124-86(73)145)49-54-30-35-59(132)36-31-54/h5-6,18-19,29-38,48,61-74,95,128,132-133H,7-17,20-28,39-47,49-53,96-97H2,1-4H3,(H2,98,134)(H,116,144)(H,117,135)(H,118,136)(H,119,140)(H,120,141)(H,121,142)(H,122,137)(H,123,138)(H,124,145)(H,125,146)(H,126,139)(H,127,143)(H4,99,100,110)(H4,101,102,111)(H4,103,104,112)(H4,105,106,113)(H4,107,108,114)(H3,109,115,148)/t61-,62-,63-,64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74?/m0/s1

InChIKey

IUKFARIXSCMEQT-XBZURLOTSA-N

Compound name

(3R,6S,9S,12S,15R,20R,23S,26S,29S)-3,6-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-[bis(dimethylamino)methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,26-bis(3-carbamimidamidopropyl)-23-[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]pentatriacontane-20-carboxamide

Related CIDs

• CID 16204734