General Information of the Compound
| Compound ID |
CP0432705
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid
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| Structure |
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| Formula |
C69H112N22O16
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| Molecular Weight |
1505.793
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC=C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC=C)C(O)=O
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| InChI |
InChI=1S/C69H112N22O16/c1-6-9-19-45(65(104)91-33-16-25-53(91)63(102)85-47(18-8-3)67(106)107)84-62(101)52-24-15-31-89(52)64(103)44(17-7-2)82-55(94)41(20-10-11-28-70)80-59(98)49(35-40-36-75-38-78-40)87-60(99)50(37-92)88-58(97)48(34-39(4)5)86-56(95)42(21-12-29-76-68(71)72)81-61(100)51-23-14-32-90(51)66(105)46(22-13-30-77-69(73)74)83-57(96)43-26-27-54(93)79-43/h7-8,36,38-39,41-53,92H,2-3,6,9-35,37,70H2,1,4-5H3,(H,75,78)(H,79,93)(H,80,98)(H,81,100)(H,82,94)(H,83,96)(H,84,101)(H,85,102)(H,86,95)(H,87,99)(H,88,97)(H,106,107)(H4,71,72,76)(H4,73,74,77)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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| InChIKey |
WSPVJJIFQBGNQM-JUNIVEESSA-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