General Information of the Compound
| Compound ID |
CP0475284
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C81H140N28O19
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| Molecular Weight |
1810.188
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(CC1CCCCC1)NC(=O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=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)NC(CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C81H140N28O19/c1-43(2)33-55(75(126)109-81(5,6)77(128)108-64(44(3)111)76(127)101-52(27-18-32-94-80(89)90)68(119)100-53(28-29-61(82)113)70(121)99-51(26-17-31-93-79(87)88)69(120)102-54(65(84)116)34-46-19-10-7-11-20-46)103-74(125)59(38-62(83)114)107-72(123)57(36-48-23-14-9-15-24-48)104-71(122)56(35-47-21-12-8-13-22-47)105-73(124)58(37-49-39-91-42-96-49)106-67(118)50(25-16-30-92-78(85)86)98-63(115)40-95-66(117)60(41-110)97-45(4)112/h39,42-44,46-48,50-60,64,110-111H,7-38,40-41H2,1-6H3,(H2,82,113)(H2,83,114)(H2,84,116)(H,91,96)(H,95,117)(H,97,112)(H,98,115)(H,99,121)(H,100,119)(H,101,127)(H,102,120)(H,103,125)(H,104,122)(H,105,124)(H,106,118)(H,107,123)(H,108,128)(H,109,126)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t44-,50+,51+,52+,53+,54?,55+,56?,57?,58+,59+,60+,64+/m1/s1
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| InChIKey |
GIMCEJHHVZTJFO-IDJWSHLSSA-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