N2-[bis(dimethylamino)methylene]-arg-arg-nal-cys-tyr-cit-lys-dglu-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula

C₉₄H₁₄₆N₃₄O₂₀S₂

SMILES

CN(C)C(=N[C@@H](CCCNC(=N)N)C(=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/C94H146N34O20S2/c1-126(2)94(127(3)4)125-65(24-12-42-110-91(103)104)80(139)116-63(21-11-41-109-90(101)102)78(137)120-69(49-54-26-31-55-16-5-6-17-56(55)46-54)83(142)124-71-51-150-149-50-70(84(143)113-59(74(96)133)19-9-39-107-88(97)98)123-79(138)64(23-14-44-112-93(106)148)115-76(135)61(20-10-40-108-89(99)100)118-82(141)68(48-53-29-34-58(130)35-30-53)122-86(145)72-25-15-45-128(72)87(146)66(36-37-73(131)132)119-77(136)60(18-7-8-38-95)114-75(134)62(22-13-43-111-92(105)147)117-81(140)67(121-85(71)144)47-52-27-32-57(129)33-28-52/h5-6,16-17,26-35,46,59-72,129-130H,7-15,18-25,36-45,47-51,95H2,1-4H3,(H2,96,133)(H,113,143)(H,114,134)(H,115,135)(H,116,139)(H,117,140)(H,118,141)(H,119,136)(H,120,137)(H,121,144)(H,122,145)(H,123,138)(H,124,142)(H,131,132)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H3,105,111,147)(H3,106,112,148)/t59-,60-,61-,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-/m0/s1

InChIKey

PULIMUJFISOGDF-XKGCJZEISA-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-[bis(dimethylamino)methylideneamino]-5-carbamimidamidopentanoyl]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 16131673