General Information of the Compound
| Compound ID |
CP0519562
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]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 |
C84H151N27O19
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| Molecular Weight |
1843.302
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| Canonical SMILES |
CCC(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)NC(CC1CCCCC1)C(=O)NC(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)NC(CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C84H151N27O19/c1-10-51(98-69(119)52(29-20-34-95-81(89)90)100-73(123)57(37-44(2)3)104-77(127)62(43-112)109-67(117)46(6)85)68(118)106-59(40-49-25-16-12-17-26-49)74(124)107-60(41-50-27-18-13-19-28-50)75(125)108-61(42-64(87)115)76(126)105-58(38-45(4)5)78(128)111-84(8,9)80(130)110-65(47(7)113)79(129)102-54(31-22-36-97-83(93)94)70(120)101-55(32-33-63(86)114)72(122)99-53(30-21-35-96-82(91)92)71(121)103-56(66(88)116)39-48-23-14-11-15-24-48/h44-62,65,112-113H,10-43,85H2,1-9H3,(H2,86,114)(H2,87,115)(H2,88,116)(H,98,119)(H,99,122)(H,100,123)(H,101,120)(H,102,129)(H,103,121)(H,104,127)(H,105,126)(H,106,118)(H,107,124)(H,108,125)(H,109,117)(H,110,130)(H,111,128)(H4,89,90,95)(H4,91,92,96)(H4,93,94,97)/t46-,47+,51?,52-,53-,54-,55-,56?,57-,58-,59?,60?,61-,62-,65-/m0/s1
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| InChIKey |
YHJBUCDVOYPWLC-KOHDWXCDSA-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