Schembl29700788

Structural Information

Molecular Formula

C₇₄H₁₁₁N₂₃O₁₉

SMILES

C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)CN

InChI

InChI=1S/C74H111N23O19/c1-38(2)26-49(93-66(109)52(29-42-32-83-46-17-9-7-15-44(42)46)88-59(102)33-84-61(104)40(5)86-63(106)51(87-58(101)30-75)28-41-31-82-45-16-8-6-14-43(41)45)64(107)92-50(27-39(3)4)65(108)94-54(36-99)71(114)97-25-13-20-56(97)68(111)90-47(18-10-22-80-73(76)77)62(105)85-34-60(103)89-53(35-98)67(110)91-48(19-11-23-81-74(78)79)70(113)96-24-12-21-57(96)69(112)95-55(37-100)72(115)116/h6-9,14-17,31-32,38-40,47-57,82-83,98-100H,10-13,18-30,33-37,75H2,1-5H3,(H,84,104)(H,85,105)(H,86,106)(H,87,101)(H,88,102)(H,89,103)(H,90,111)(H,91,110)(H,92,107)(H,93,109)(H,94,108)(H,95,112)(H,115,116)(H4,76,77,80)(H4,78,79,81)/t40-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1

InChIKey

UPZSHMRWTBOMOJ-PKWKEAGDSA-N

Compound name

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

Related CIDs

• CID 49770577