General Information of the Compound
| Compound ID |
CP0467656
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-2-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-methylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-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)(NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)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/C81H140N28O19/c1-9-81(8,109-71(124)58(43-110)96-45(3)112)75(128)104-51(28-20-36-95-78(90)91)65(118)102-55(41-48-31-37-92-38-32-48)67(120)103-56(40-47-23-14-11-15-24-47)70(123)108-79(4,5)73(126)105-57(42-60(84)114)68(121)98-52(25-16-17-33-82)69(122)107-80(6,7)74(127)106-61(44(2)111)72(125)100-50(27-19-35-94-77(88)89)63(116)99-53(29-30-59(83)113)66(119)97-49(26-18-34-93-76(86)87)64(117)101-54(62(85)115)39-46-21-12-10-13-22-46/h31-32,37-38,44,46-47,49-58,61,110-111H,9-30,33-36,39-43,82H2,1-8H3,(H2,83,113)(H2,84,114)(H2,85,115)(H,96,112)(H,97,119)(H,98,121)(H,99,116)(H,100,125)(H,101,117)(H,102,118)(H,103,120)(H,104,128)(H,105,126)(H,106,127)(H,107,122)(H,108,123)(H,109,124)(H4,86,87,93)(H4,88,89,94)(H4,90,91,95)/t44-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,61+,81-/m1/s1
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| InChIKey |
HHRSXPZRDGLRCX-GFAMYJKASA-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