T-142-nh2

Structural Information

Molecular Formula

C₉₁H₁₅₁N₃₃O₁₈S₃

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](CSCC45CC6CC(C4)CC(C6)C5)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)CC7=CC=C(C=C7)O

InChI

InChI=1S/C91H151N33O18S3/c92-29-3-1-13-58-74(130)117-63(14-2-4-30-93)83(139)124-37-11-20-70(124)82(138)120-66(42-51-23-27-56(126)28-24-51)78(134)116-61(17-8-34-109-88(101)102)73(129)114-62(18-9-36-111-90(105)142)76(132)122-68(80(136)118-64(84(140)141)19-10-35-110-89(103)104)47-144-145-48-69(81(137)119-65(41-50-21-25-55(125)26-22-50)77(133)115-60(72(128)113-58)16-7-33-108-87(99)100)123-79(135)67(46-143-49-91-43-52-38-53(44-91)40-54(39-52)45-91)121-75(131)59(15-6-32-107-86(97)98)112-71(127)57(94)12-5-31-106-85(95)96/h21-28,52-54,57-70,125-126H,1-20,29-49,92-94H2,(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,117,130)(H,118,136)(H,119,137)(H,120,138)(H,121,131)(H,122,132)(H,123,135)(H,140,141)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H3,105,111,142)/t52?,53?,54?,57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70?,91?/m0/s1

InChIKey

ARFVSSAADXNNEI-ULRZJDPXSA-N

Compound name

(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2R)-3-(1-adamantylmethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3,6-bis(4-aminobutyl)-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 16204747