General Information of the Compound
| Compound ID |
CP0519561
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-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 |
C83H148N26O19
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| Molecular Weight |
1814.26
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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(C)=O)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/C83H148N26O19/c1-10-51(97-68(117)52(29-20-34-93-80(87)88)99-72(121)57(37-44(2)3)103-76(125)62(43-110)96-47(7)112)67(116)105-59(40-49-25-16-12-17-26-49)73(122)106-60(41-50-27-18-13-19-28-50)74(123)107-61(42-64(85)114)75(124)104-58(38-45(4)5)77(126)109-83(8,9)79(128)108-65(46(6)111)78(127)101-54(31-22-36-95-82(91)92)69(118)100-55(32-33-63(84)113)71(120)98-53(30-21-35-94-81(89)90)70(119)102-56(66(86)115)39-48-23-14-11-15-24-48/h44-46,48-62,65,110-111H,10-43H2,1-9H3,(H2,84,113)(H2,85,114)(H2,86,115)(H,96,112)(H,97,117)(H,98,120)(H,99,121)(H,100,118)(H,101,127)(H,102,119)(H,103,125)(H,104,124)(H,105,116)(H,106,122)(H,107,123)(H,108,128)(H,109,126)(H4,87,88,93)(H4,89,90,94)(H4,91,92,95)/t46-,51?,52+,53+,54+,55+,56?,57-,58+,59?,60?,61+,62-,65+/m1/s1
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| InChIKey |
NJOSOKXINHGJAI-AZRYPHGGSA-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