General Information of the Compound
| Compound ID |
CP0578008
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,19S)-19-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carbonyl]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 |
C69H111N21O17
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| Molecular Weight |
1506.777
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C69H111N21O17/c1-4-5-19-46(66(105)90-33-16-25-52(90)65(104)87-49(67(106)107)35-40-17-7-6-8-18-40)84-64(103)51-24-15-32-89(51)55(94)37-78-56(95)41(20-9-11-28-70)80-62(101)48-36-54(93)75-29-12-10-21-42(81-58(97)43(22-13-30-76-68(71)72)83-60(99)45-26-27-53(92)79-45)57(96)82-44(23-14-31-77-69(73)74)59(98)85-47(34-39(2)3)61(100)88-50(38-91)63(102)86-48/h6-8,17-18,39,41-52,91H,4-5,9-16,19-38,70H2,1-3H3,(H,75,93)(H,78,95)(H,79,92)(H,80,101)(H,81,97)(H,82,96)(H,83,99)(H,84,103)(H,85,98)(H,86,102)(H,87,104)(H,88,100)(H,106,107)(H4,71,72,76)(H4,73,74,77)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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| InChIKey |
PGXCWMYOJILGFY-SVENNQHVSA-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