General Information of the Compound
| Compound ID |
CP0552890
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
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| Formula |
C59H95N13O12
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| Molecular Weight |
1178.488
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
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| InChI |
InChI=1S/C59H95N13O12/c1-6-7-22-39(60)55(80)70-28-15-24-45(70)53(78)66-41(31-35(2)3)50(75)65-42(32-37-18-10-8-11-19-37)51(76)68-44(34-73)52(77)64-40(23-14-27-63-59(61)62)49(74)69-48(36(4)5)57(82)71-29-16-25-46(71)54(79)67-43(33-38-20-12-9-13-21-38)56(81)72-30-17-26-47(72)58(83)84/h9,12-13,20-21,35-37,39-48,73H,6-8,10-11,14-19,22-34,60H2,1-5H3,(H,64,77)(H,65,75)(H,66,78)(H,67,79)(H,68,76)(H,69,74)(H,83,84)(H4,61,62,63)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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| InChIKey |
LZVDCZMSHPOWQB-BHEJXMHWSA-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