T136

Structural Information

Molecular Formula

C₈₈H₁₄₀N₃₂O₁₈S₂

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)CCCCN)CCCCN)CCCNC(=O)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)O)CCCCN)CCCNC(=N)N)CC6=CC=C(C=C6)O

InChI

InChI=1S/C88H140N32O18S2/c89-34-6-3-18-57-73(126)113-62(20-5-8-36-91)82(135)120-42-14-25-69(120)81(134)117-65(44-50-28-32-53(122)33-29-50)77(130)112-60(22-11-39-104-86(97)98)71(124)110-58(19-4-7-35-90)75(128)118-67(79(132)114-63(83(136)137)24-13-40-105-87(99)100)47-139-140-48-68(80(133)115-64(43-49-26-30-52(121)31-27-49)76(129)111-61(72(125)109-57)23-12-41-106-88(101)138)119-78(131)66(45-51-46-107-56-17-2-1-15-54(51)56)116-74(127)59(21-10-38-103-85(95)96)108-70(123)55(92)16-9-37-102-84(93)94/h1-2,15,17,26-33,46,55,57-69,107,121-122H,3-14,16,18-25,34-45,47-48,89-92H2,(H,108,123)(H,109,125)(H,110,124)(H,111,129)(H,112,130)(H,113,126)(H,114,132)(H,115,133)(H,116,127)(H,117,134)(H,118,128)(H,119,131)(H,136,137)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)(H3,101,106,138)/t55-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-/m0/s1

InChIKey

VUMSGMBBUOGNDY-QLUOIZOVSA-N

Compound name

(2S)-5-carbamimidamido-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6,23-tris(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-26-(3-carbamimidamidopropyl)-9-[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-carbonyl]amino]pentanoic acid

Related CIDs

• CID 16197447