General Information of the Compound
| Compound ID |
CP0523147
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(1-aminoethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]-prop-2-enylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]pent-4-enoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C74H115N21O16
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| Molecular Weight |
1554.865
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CC=C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)N(CC=C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(C)=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](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C74H115N21O16/c1-7-10-23-52(70(107)95-36-19-28-58(95)68(105)92-56(73(110)111)38-46-21-12-11-13-22-46)88-63(100)48(20-8-2)85-61(98)41-82-62(99)49(24-14-15-31-75)86-66(103)54(39-47-40-79-43-83-47)90-69(106)59(42-96)93(34-9-3)72(109)55(37-44(4)5)91-64(101)50(25-16-32-80-45(6)76)87-67(104)57-27-18-35-94(57)71(108)53(26-17-33-81-74(77)78)89-65(102)51-29-30-60(97)84-51/h8-9,11-13,21-22,40,43-44,48-59,96H,2-3,7,10,14-20,23-39,41-42,75H2,1,4-6H3,(H2,76,80)(H,79,83)(H,82,99)(H,84,97)(H,85,98)(H,86,103)(H,87,104)(H,88,100)(H,89,102)(H,90,106)(H,91,101)(H,92,105)(H,110,111)(H4,77,78,81)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
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| InChIKey |
JDLUCMOQKBOSFY-FKYUKEMUSA-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