General Information of the Compound
| Compound ID |
CP0408900
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C83H137N29O19
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| Molecular Weight |
1845.193
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C83H137N29O19/c1-44(2)35-56(75(127)111-83(5,6)79(131)110-65(45(3)114)77(129)103-53(23-15-31-97-82(91)92)67(119)101-54(25-26-63(84)116)70(122)100-51(21-13-29-95-80(87)88)68(120)104-55(66(86)118)36-47-17-9-7-10-18-47)105-74(126)60(40-64(85)117)109-72(124)58(38-49-27-32-93-33-28-49)106-71(123)57(37-48-19-11-8-12-20-48)107-73(125)59(39-50-41-94-43-98-50)108-69(121)52(22-14-30-96-81(89)90)102-76(128)62-24-16-34-112(62)78(130)61(42-113)99-46(4)115/h27-28,32-33,41,43-45,47-48,51-62,65,113-114H,7-26,29-31,34-40,42H2,1-6H3,(H2,84,116)(H2,85,117)(H2,86,118)(H,94,98)(H,99,115)(H,100,122)(H,101,119)(H,102,128)(H,103,129)(H,104,120)(H,105,126)(H,106,123)(H,107,125)(H,108,121)(H,109,124)(H,110,131)(H,111,127)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)/t45-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,65+/m1/s1
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| InChIKey |
CPQGHYHJXOVVPN-OIJLSCDASA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound