N2-(5-{[amino(imino)methyl]amino}pentanoyl)-arg-nal-cys-tyr-cit-lys-dglu-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula

C₈₉H₁₃₅N₃₁O₂₀S₂

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)CCC(=O)O)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O

InChI

InChI=1S/C89H135N31O20S2/c90-35-5-3-15-58-75(130)114-62(33-34-70(124)125)83(138)120-42-12-21-68(120)82(137)117-64(45-50-26-31-55(122)32-27-50)78(133)113-59(18-9-39-105-87(98)99)74(129)111-61(20-11-41-107-89(101)140)76(131)118-66(80(135)109-56(71(91)126)16-7-37-103-85(94)95)47-141-142-48-67(81(136)116-63(44-49-24-29-54(121)30-25-49)77(132)112-60(73(128)110-58)19-10-40-106-88(100)139)119-79(134)65(46-51-23-28-52-13-1-2-14-53(52)43-51)115-72(127)57(17-8-38-104-86(96)97)108-69(123)22-4-6-36-102-84(92)93/h1-2,13-14,23-32,43,56-68,121-122H,3-12,15-22,33-42,44-48,90H2,(H2,91,126)(H,108,123)(H,109,135)(H,110,128)(H,111,129)(H,112,132)(H,113,133)(H,114,130)(H,115,127)(H,116,136)(H,117,137)(H,118,131)(H,119,134)(H,124,125)(H4,92,93,102)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H3,100,106,139)(H3,101,107,140)/t56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-/m0/s1

InChIKey

LFVZFHAVOTZFAP-IFQZFJNCSA-N

Compound name

3-[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6-(4-aminobutyl)-20-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-[[(2S)-2-[[(2S)-5-carbamimidamido-2-(5-carbamimidamidopentanoylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid

Related CIDs

• CID 16131675