Chemical Identifiers |
- Formula
- C84H119N25O21S
- IUPAC Name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
- Canonical SMILES
-
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)NCC(=O)N[C@@H](CO)C(=O)N6CCC[C@H]6C(=O)N7CCC[C@H]7C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N
- InChI
-
InChI=1S/C84H119N25O21S/c1-46(111)97-60(37-48-23-25-51(112)26-24-48)77(125)99-55(19-10-31-92-83(87)88)72(120)102-58(29-35-131-2)76(124)101-57(27-28-68(114)115)75(123)107-63(39-50-42-91-45-96-50)79(127)105-61(36-47-14-4-3-5-15-47)78(126)100-56(20-11-32-93-84(89)90)74(122)106-62(38-49-41-94-53-17-7-6-16-52(49)53)71(119)95-43-67(113)98-64(44-110)81(129)109-34-13-22-66(109)82(130)108-33-12-21-65(108)80(128)103-54(18-8-9-30-85)73(121)104-59(70(86)118)40-69(116)117/h3-7,14-17,23-26,41-42,45,54-66,94,110,112H,8-13,18-22,27-40,43-44,85H2,1-2H3,(H2,86,118)(H,91,96)(H,95,119)(H,97,111)(H,98,113)(H,99,125)(H,100,126)(H,101,124)(H,102,120)(H,103,128)(H,104,121)(H,105,127)(H,106,122)(H,107,123)(H,114,115)(H,116,117)(H4,87,88,92)(H4,89,90,93)/t54-,55-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-/m0/s1
- InChIKey
-
XDLJELQQEILLFZ-URRWLXDFSA-N
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