General Information of the Compound
| Compound ID |
CP0413034
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| Compound Name |
(2S)-2-[[(2S)-1-[(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]-prop-2-enylamino]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]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C72H109N21O16
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| Molecular Weight |
1524.795
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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)N(CC=C)C(=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](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C72H109N21O16/c1-6-9-21-47(67(105)92-33-16-25-55(92)66(104)88-51(70(108)109)36-43-19-11-10-12-20-43)85-64(102)53-24-15-32-90(53)58(96)39-80-59(97)45(18-7-2)83-62(100)50(37-44-38-77-41-81-44)86-63(101)52(40-94)89-61(99)49(35-42(4)5)87-65(103)54(23-14-30-79-72(75)76)91(31-8-3)69(107)56-26-17-34-93(56)68(106)48(22-13-29-78-71(73)74)84-60(98)46-27-28-57(95)82-46/h7-8,10-12,19-20,38,41-42,45-56,94H,2-3,6,9,13-18,21-37,39-40H2,1,4-5H3,(H,77,81)(H,80,97)(H,82,95)(H,83,100)(H,84,98)(H,85,102)(H,86,101)(H,87,103)(H,88,104)(H,89,99)(H,108,109)(H4,73,74,78)(H4,75,76,79)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
FQGHEJYYAATQJU-DMJQPPRDSA-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