[(alpha)(acetyl-g-(didehydro)-fr(d-lys)-(didehydro)-fh(d-lys)-(didehydro)-fwa)][(epsilon)(acetyl-g-(didehydro)-fr(d-lys)-(didehydro)-fh(d-lys)-(didehydro)-fwa)]-k-nh2

Structural Information

Molecular Formula

C₁₄₄H₁₈₃N₃₉O₂₃

SMILES

C[C@@H](C(=O)NCCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)/C(=C\C3=CC=CC=C3)/NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC4=CN=CN4)NC(=O)/C(=C\C5=CC=CC=C5)/NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)/C(=C\C6=CC=CC=C6)/NC(=O)CNC(=O)C)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)/C(=C\C9=CC=CC=C9)/NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)/C(=C\C1=CC=CC=C1)/NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)/C(=C\C1=CC=CC=C1)/NC(=O)CNC(=O)C

InChI

InChI=1S/C144H183N39O23/c1-87(165-133(197)118(75-97-79-161-103-53-25-23-51-101(97)103)180-137(201)114(71-93-43-15-7-16-44-93)176-131(195)108(58-29-34-64-147)172-141(205)120(77-99-81-154-85-163-99)182-139(203)116(73-95-47-19-9-20-48-95)178-129(193)106(56-27-32-62-145)170-127(191)110(60-37-67-157-143(150)151)174-135(199)112(69-91-39-11-5-12-40-91)167-122(186)83-159-89(3)184)125(189)156-66-36-31-55-105(124(149)188)169-126(190)88(2)166-134(198)119(76-98-80-162-104-54-26-24-52-102(98)104)181-138(202)115(72-94-45-17-8-18-46-94)177-132(196)109(59-30-35-65-148)173-142(206)121(78-100-82-155-86-164-100)183-140(204)117(74-96-49-21-10-22-50-96)179-130(194)107(57-28-33-63-146)171-128(192)111(61-38-68-158-144(152)153)175-136(200)113(70-92-41-13-6-14-42-92)168-123(187)84-160-90(4)185/h5-26,39-54,69-74,79-82,85-88,105-111,118-121,161-162H,27-38,55-68,75-78,83-84,145-148H2,1-4H3,(H2,149,188)(H,154,163)(H,155,164)(H,156,189)(H,159,184)(H,160,185)(H,165,197)(H,166,198)(H,167,186)(H,168,187)(H,169,190)(H,170,191)(H,171,192)(H,172,205)(H,173,206)(H,174,199)(H,175,200)(H,176,195)(H,177,196)(H,178,193)(H,179,194)(H,180,201)(H,181,202)(H,182,203)(H,183,204)(H4,150,151,157)(H4,152,153,158)/b112-69+,113-70+,114-71+,115-72+,116-73+,117-74+/t87-,88-,105-,106+,107+,108+,109+,110-,111-,118-,119-,120-,121-/m0/s1

InChIKey

KLVMMEHQFXAVTD-ICADIAHCSA-N

Compound name

(2R)-2-[[(2S)-2-[[(E)-2-[(2-acetamidoacetyl)amino]-3-phenylprop-2-enoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(E)-3-[[(2S)-1-[[(2R)-1-[[(E)-3-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[[(E)-2-[(2-acetamidoacetyl)amino]-3-phenylprop-2-enoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-6-amino-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-6-amino-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-6-aminohexanamide

Related CIDs

• CID 71521921
• CID 71597590