General Information of the Compound
| Compound ID |
CP0394547
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| Compound Name |
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]pentanediamide
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| Structure |
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| Formula |
C79H130N28O21
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| Molecular Weight |
1808.084
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
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| InChI |
InChI=1S/C79H130N28O21/c1-41(2)33-54(73(124)96-44(5)67(118)104-56(36-59(84)111)74(125)99-49(64(85)115)27-28-58(83)110)105-71(122)50(23-13-15-29-80)102-70(121)53(26-18-32-91-79(88)89)101-66(117)43(4)97-76(127)57(40-108)106-72(123)51(24-14-16-30-81)103-69(120)52(25-17-31-90-78(86)87)100-65(116)42(3)95-61(113)39-94-77(128)63(45(6)109)107-75(126)55(35-47-21-11-8-12-22-47)98-62(114)38-92-60(112)37-93-68(119)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,108-109H,13-18,23-40,80-82H2,1-6H3,(H2,83,110)(H2,84,111)(H2,85,115)(H,92,112)(H,93,119)(H,94,128)(H,95,113)(H,96,124)(H,97,127)(H,98,114)(H,99,125)(H,100,116)(H,101,117)(H,102,121)(H,103,120)(H,104,118)(H,105,122)(H,106,123)(H,107,126)(H4,86,87,90)(H4,88,89,91)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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| InChIKey |
FNKQAWOMLOQFHU-SMFNREODSA-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