General Information of the Compound
| Compound ID |
CP0432702
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-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]pent-4-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C69H105N21O16
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| Molecular Weight |
1484.73
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC=C)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)N[C@@H](CC=C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C69H105N21O16/c1-6-9-21-44(58(96)81-43(18-8-3)57(95)87-50(67(105)106)33-40-19-11-10-12-20-40)82-64(102)52-24-15-30-89(52)55(93)36-77-56(94)42(17-7-2)80-62(100)49(34-41-35-74-38-78-41)86-63(101)51(37-91)88-61(99)48(32-39(4)5)85-59(97)45(22-13-28-75-68(70)71)83-65(103)53-25-16-31-90(53)66(104)47(23-14-29-76-69(72)73)84-60(98)46-26-27-54(92)79-46/h7-8,10-12,19-20,35,38-39,42-53,91H,2-3,6,9,13-18,21-34,36-37H2,1,4-5H3,(H,74,78)(H,77,94)(H,79,92)(H,80,100)(H,81,96)(H,82,102)(H,83,103)(H,84,98)(H,85,97)(H,86,101)(H,87,95)(H,88,99)(H,105,106)(H4,70,71,75)(H4,72,73,76)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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| InChIKey |
UDERDGVNNBKLQE-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