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

Structural Information

Molecular Formula

C₉₃H₁₄₃N₃₁O₂₀S₂

SMILES

CN(C)C(=NCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CC5=CC=C(C=C5)O)CCCNC(=O)N)CCCCN)CCC(=O)O)CC6=CC=C(C=C6)O)CCCNC(=N)N)CCCNC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)N(C)C

InChI

InChI=1S/C93H143N31O20S2/c1-122(2)93(123(3)4)109-40-10-8-26-73(127)110-61(21-12-42-105-89(98)99)76(131)117-69(50-55-27-32-56-17-5-6-18-57(56)47-55)83(138)121-71-52-146-145-51-70(84(139)111-60(75(95)130)20-11-41-104-88(96)97)120-80(135)65(24-15-45-108-92(103)144)113-78(133)63(22-13-43-106-90(100)101)115-82(137)68(49-54-30-35-59(126)36-31-54)119-86(141)72-25-16-46-124(72)87(142)66(37-38-74(128)129)116-79(134)62(19-7-9-39-94)112-77(132)64(23-14-44-107-91(102)143)114-81(136)67(118-85(71)140)48-53-28-33-58(125)34-29-53/h5-6,17-18,27-36,47,60-72,125-126H,7-16,19-26,37-46,48-52,94H2,1-4H3,(H2,95,130)(H,110,127)(H,111,139)(H,112,132)(H,113,133)(H,114,136)(H,115,137)(H,116,134)(H,117,131)(H,118,140)(H,119,141)(H,120,135)(H,121,138)(H,128,129)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)(H3,102,107,143)(H3,103,108,144)/t60-,61-,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-/m0/s1

InChIKey

GHSZTUZRARUPMD-RVPREPHUSA-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-[5-[bis(dimethylamino)methylideneamino]pentanoylamino]-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 16131676