General Information of the Compound
| Compound ID |
CP0471714
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-3-cyclohexyl-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[(2S)-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]propanoyl]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 |
C84H144N28O20
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| Molecular Weight |
1866.252
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)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(=O)CO)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/C84H144N28O20/c1-45(2)35-56(76(128)111-84(4,5)80(132)110-66(46(3)115)78(130)103-53(27-17-33-97-83(92)93)68(120)101-54(29-30-63(85)116)71(123)100-51(25-15-31-95-81(88)89)69(121)104-55(67(87)119)36-47-19-9-6-10-20-47)105-75(127)60(40-64(86)117)109-73(125)58(38-49-23-13-8-14-24-49)106-72(124)57(37-48-21-11-7-12-22-48)107-74(126)59(39-50-41-94-44-98-50)108-70(122)52(26-16-32-96-82(90)91)102-77(129)62-28-18-34-112(62)79(131)61(42-113)99-65(118)43-114/h41,44-49,51-62,66,113-115H,6-40,42-43H2,1-5H3,(H2,85,116)(H2,86,117)(H2,87,119)(H,94,98)(H,99,118)(H,100,123)(H,101,120)(H,102,129)(H,103,130)(H,104,121)(H,105,127)(H,106,124)(H,107,126)(H,108,122)(H,109,125)(H,110,132)(H,111,128)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t46-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,66+/m1/s1
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| InChIKey |
SDXCXJSGNAXMSM-BSNGZYJUSA-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