[dk(apa)8]tw70

Structural Information

Molecular Formula

C₉₃H₁₅₁N₃₅O₁₇S₂

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)CCCCNC(=O)CCCCN)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCCN)CCCNC(=N)N)CC6=CC=C(C=C6)O

InChI

InChI=1S/C93H151N35O17S2/c94-37-7-3-20-62-79(136)122-67(22-6-10-40-109-74(131)28-5-9-39-96)88(145)128-46-16-27-73(128)87(144)125-69(48-54-31-35-57(130)36-32-54)83(140)121-66(26-15-45-114-93(107)108)78(135)119-63(21-4-8-38-95)81(138)126-71(85(142)116-61(75(98)132)23-12-42-111-90(101)102)51-146-147-52-72(86(143)123-68(47-53-29-33-56(129)34-30-53)82(139)120-65(77(134)118-62)25-14-44-113-92(105)106)127-84(141)70(49-55-50-115-60-19-2-1-17-58(55)60)124-80(137)64(24-13-43-112-91(103)104)117-76(133)59(97)18-11-41-110-89(99)100/h1-2,17,19,29-36,50,59,61-73,115,129-130H,3-16,18,20-28,37-49,51-52,94-97H2,(H2,98,132)(H,109,131)(H,116,142)(H,117,133)(H,118,134)(H,119,135)(H,120,139)(H,121,140)(H,122,136)(H,123,143)(H,124,137)(H,125,144)(H,126,138)(H,127,141)(H4,99,100,110)(H4,101,102,111)(H4,103,104,112)(H4,105,106,113)(H4,107,108,114)/t59-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1

InChIKey

SAOYNYBFHZCHSD-YQNYRYSNSA-N

Compound name

(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-(5-aminopentanoylamino)butyl]-9,26-bis(3-carbamimidamidopropyl)-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 16130417