General Information of the Compound
| Compound ID |
CP0451490
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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-(1H-imidazol-5-yl)propanoyl]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 |
C81H136N30O19
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| Molecular Weight |
1834.17
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)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/C81H136N30O19/c1-42(2)31-54(73(126)110-81(5,6)77(130)109-63(43(3)113)75(128)102-51(23-15-29-95-80(89)90)65(118)100-52(25-26-61(82)115)68(121)99-49(21-13-27-93-78(85)86)66(119)103-53(64(84)117)32-45-17-9-7-10-18-45)104-72(125)58(36-62(83)116)108-71(124)57(35-48-38-92-41-97-48)107-69(122)55(33-46-19-11-8-12-20-46)105-70(123)56(34-47-37-91-40-96-47)106-67(120)50(22-14-28-94-79(87)88)101-74(127)60-24-16-30-111(60)76(129)59(39-112)98-44(4)114/h37-38,40-43,45-46,49-60,63,112-113H,7-36,39H2,1-6H3,(H2,82,115)(H2,83,116)(H2,84,117)(H,91,96)(H,92,97)(H,98,114)(H,99,121)(H,100,118)(H,101,127)(H,102,128)(H,103,119)(H,104,125)(H,105,123)(H,106,120)(H,107,122)(H,108,124)(H,109,130)(H,110,126)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)/t43-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,63+/m1/s1
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| InChIKey |
JYFMIPSAKRBESC-AGGMCKPSSA-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