General Information of the Compound
| Compound ID |
CP0510362
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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]-methylamino]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 |
C82H142N28O19
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| Molecular Weight |
1824.215
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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)CN(C)C(=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/C82H142N28O19/c1-44(2)34-56(75(126)109-82(5,6)78(129)108-65(45(3)112)76(127)101-53(28-19-33-95-81(90)91)68(119)100-54(29-30-62(83)114)70(121)99-52(27-18-32-94-80(88)89)69(120)102-55(66(85)117)35-47-20-11-8-12-21-47)103-74(125)60(39-63(84)115)107-72(123)58(37-49-24-15-10-16-25-49)104-71(122)57(36-48-22-13-9-14-23-48)105-73(124)59(38-50-40-92-43-96-50)106-67(118)51(26-17-31-93-79(86)87)98-64(116)41-110(7)77(128)61(42-111)97-46(4)113/h40,43-45,47-49,51-61,65,111-112H,8-39,41-42H2,1-7H3,(H2,83,114)(H2,84,115)(H2,85,117)(H,92,96)(H,97,113)(H,98,116)(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,108,129)(H,109,126)(H4,86,87,93)(H4,88,89,94)(H4,90,91,95)/t45-,51+,52+,53+,54+,55?,56+,57?,58?,59+,60+,61+,65+/m1/s1
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| InChIKey |
KEQIGDGLNFBVAI-SNIGZBCISA-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