General Information of the Compound
| Compound ID |
CP0489026
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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-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]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 |
C84H145N31O19
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| Molecular Weight |
1893.282
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)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)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/C84H145N31O19/c1-45(117)65(77(132)107-53(27-16-34-99-82(92)93)67(122)105-55(30-31-63(85)119)70(125)103-51(25-14-32-97-80(88)89)68(123)108-56(66(87)121)37-47-19-8-5-9-20-47)113-79(134)84(3,4)114-75(130)54(28-17-35-100-83(94)95)104-74(129)60(41-64(86)120)112-72(127)58(39-49-23-12-7-13-24-49)109-71(126)57(38-48-21-10-6-11-22-48)110-73(128)59(40-50-42-96-44-101-50)111-69(124)52(26-15-33-98-81(90)91)106-76(131)62-29-18-36-115(62)78(133)61(43-116)102-46(2)118/h42,44-45,47-49,51-62,65,116-117H,5-41,43H2,1-4H3,(H2,85,119)(H2,86,120)(H2,87,121)(H,96,101)(H,102,118)(H,103,125)(H,104,129)(H,105,122)(H,106,131)(H,107,132)(H,108,123)(H,109,126)(H,110,128)(H,111,124)(H,112,127)(H,113,134)(H,114,130)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t45-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,65+/m1/s1
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| InChIKey |
RVGNLQQHCZPHFT-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