General Information of the Compound
| Compound ID |
CP0479656
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pent-4-enoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C69H110N20O16
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| Molecular Weight |
1475.763
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC=C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC=C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C69H110N20O16/c1-6-9-23-48(66(103)89-35-18-28-53(89)65(102)86-50(67(104)105)37-41-21-11-10-12-22-41)84-64(101)52-27-17-34-88(52)55(92)38-77-56(93)44(24-13-14-31-70)81-57(94)43(20-8-3)80-63(100)51(39-90)87-62(99)49(36-40(4)5)85-60(97)46(26-16-33-76-69(73)74)82-58(95)42(19-7-2)79-59(96)45(25-15-32-75-68(71)72)83-61(98)47-29-30-54(91)78-47/h7-8,10-12,21-22,40,42-53,90H,2-3,6,9,13-20,23-39,70H2,1,4-5H3,(H,77,93)(H,78,91)(H,79,96)(H,80,100)(H,81,94)(H,82,95)(H,83,98)(H,84,101)(H,85,97)(H,86,102)(H,87,99)(H,104,105)(H4,71,72,75)(H4,73,74,76)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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| InChIKey |
NLFJMIKQKSDHHL-PEWBXTNBSA-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