T-141-nh2

Structural Information

Molecular Formula

C₈₇H₁₄₁N₃₃O₁₈S₃

SMILES

C1CC2C(=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(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CSCC4=CC=CC=C4)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)CCCNC(=O)N)CCCNC(=N)N)CC5=CC=C(C=C5)O

InChI

InChI=1S/C87H141N33O18S3/c88-34-6-4-18-55-71(126)113-60(19-5-7-35-89)80(135)120-42-14-25-67(120)79(134)116-63(44-50-28-32-53(122)33-29-50)75(130)112-58(22-11-39-105-85(97)98)70(125)110-59(23-12-41-107-87(101)138)73(128)118-65(77(132)114-61(81(136)137)24-13-40-106-86(99)100)47-140-141-48-66(78(133)115-62(43-49-26-30-52(121)31-27-49)74(129)111-57(69(124)109-55)21-10-38-104-84(95)96)119-76(131)64(46-139-45-51-15-2-1-3-16-51)117-72(127)56(20-9-37-103-83(93)94)108-68(123)54(90)17-8-36-102-82(91)92/h1-3,15-16,26-33,54-67,121-122H,4-14,17-25,34-48,88-90H2,(H,108,123)(H,109,124)(H,110,125)(H,111,129)(H,112,130)(H,113,126)(H,114,132)(H,115,133)(H,116,134)(H,117,127)(H,118,128)(H,119,131)(H,136,137)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H4,97,98,105)(H4,99,100,106)(H3,101,107,138)/t54-,55-,56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67?/m0/s1

InChIKey

VJDPDXSSRWHGGQ-UAXJTGGSSA-N

Compound name

(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-benzylsulfanylpropanoyl]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-carbonyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 16204746