N2-((2s)-2-amino-5-{[amino(imino)methyl]amino}pentyl)-arg-nal-cys-tyr-cit-lys-dglu-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula

C₈₉H₁₃₈N₃₂O₁₉S₂

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[C@H](CCCNC(=N)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/C89H138N32O19S2/c90-34-4-3-15-59-75(130)115-63(32-33-70(124)125)83(138)121-41-11-21-69(121)82(137)118-65(44-50-25-30-56(123)31-26-50)78(133)114-60(18-8-38-106-87(99)100)74(129)112-62(20-10-40-108-89(102)140)76(131)119-67(80(135)110-57(71(92)126)16-6-36-104-85(95)96)47-141-142-48-68(81(136)117-64(43-49-23-28-55(122)29-24-49)77(132)113-61(73(128)111-59)19-9-39-107-88(101)139)120-79(134)66(45-51-22-27-52-12-1-2-13-53(52)42-51)116-72(127)58(17-7-37-105-86(97)98)109-46-54(91)14-5-35-103-84(93)94/h1-2,12-13,22-31,42,54,57-69,109,122-123H,3-11,14-21,32-41,43-48,90-91H2,(H2,92,126)(H,110,135)(H,111,128)(H,112,129)(H,113,132)(H,114,133)(H,115,130)(H,116,127)(H,117,136)(H,118,137)(H,119,131)(H,120,134)(H,124,125)(H4,93,94,103)(H4,95,96,104)(H4,97,98,105)(H4,99,100,106)(H3,101,107,139)(H3,102,108,140)/t54-,57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-/m0/s1

InChIKey

DJAWEJGBXXFIIZ-RKVBPKRESA-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)-2-[[(2S)-2-amino-5-carbamimidamidopentyl]amino]-5-carbamimidamidopentanoyl]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 16131682