General Information of the Compound
| Compound ID |
CP0482228
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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-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-2-methylbutanoyl]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-[[(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 |
C84H146N28O19
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| Molecular Weight |
1852.269
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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](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)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/C84H146N28O19/c1-9-84(8,112-76(128)62(43-113)99-47(5)115)79(131)109-54(30-21-35-97-82(92)93)69(121)107-60(40-51-42-94-44-98-51)73(125)106-58(38-49-24-15-11-16-25-49)71(123)105-59(39-50-26-17-12-18-27-50)72(124)108-61(41-64(86)117)74(126)104-57(36-45(2)3)75(127)111-83(6,7)78(130)110-65(46(4)114)77(129)102-53(29-20-34-96-81(90)91)67(119)101-55(31-32-63(85)116)70(122)100-52(28-19-33-95-80(88)89)68(120)103-56(66(87)118)37-48-22-13-10-14-23-48/h42,44-46,48-50,52-62,65,113-114H,9-41,43H2,1-8H3,(H2,85,116)(H2,86,117)(H2,87,118)(H,94,98)(H,99,115)(H,100,122)(H,101,119)(H,102,129)(H,103,120)(H,104,126)(H,105,123)(H,106,125)(H,107,121)(H,108,124)(H,109,131)(H,110,130)(H,111,127)(H,112,128)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t46-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,65+,84+/m1/s1
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| InChIKey |
PGZDJKWFBFEZJW-GUXZJOSASA-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