Ta14004

Structural Information

Molecular Formula

C₈₄H₁₃₇N₃₃O₁₆S₂

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[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)N1)NC(=O)[C@H](CC3=CC4=CC=CC=C4C=C3)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)CCCNC(=O)N)CCCNC(=N)N)CC5=CC=C(C=C5)O)CCCCN)CCCCN)CCCNC(=N)N

InChI

InChI=1S/C84H137N33O16S2/c1-47-66(120)107-56(21-10-36-101-81(92)93)68(122)109-55(19-4-6-32-85)70(124)112-60(20-5-7-33-86)78(132)117-40-14-25-65(117)77(131)114-61(42-48-27-30-53(119)31-28-48)73(127)111-58(23-12-38-103-83(96)97)69(123)110-59(24-13-39-104-84(98)133)72(126)115-64(76(130)106-52(44-118)17-8-34-99-79(88)89)46-135-134-45-63(75(129)105-47)116-74(128)62(43-49-26-29-50-15-2-3-16-51(50)41-49)113-71(125)57(22-11-37-102-82(94)95)108-67(121)54(87)18-9-35-100-80(90)91/h2-3,15-16,26-31,41,44,47,52,54-65,119H,4-14,17-25,32-40,42-43,45-46,85-87H2,1H3,(H,105,129)(H,106,130)(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,127)(H,112,124)(H,113,125)(H,114,131)(H,115,126)(H,116,128)(H4,88,89,99)(H4,90,91,100)(H4,92,93,101)(H4,94,95,102)(H4,96,97,103)(H3,98,104,133)/t47-,52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1

InChIKey

FWWOLTBZSCKWAE-OWMJRFASSA-N

Compound name

(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-9,26-bis(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-29-[(4-hydroxyphenyl)methyl]-12-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 16130521