General Information of the Compound
| Compound ID |
CP0572826
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[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]acetyl]amino]pent-4-enoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-enoic acid
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| Structure |
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| Formula |
C75H117N23O17
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| Molecular Weight |
1612.905
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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)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](Cc1ccccc1)C(=O)N[C@@H](CC=C)C(O)=O
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| InChI |
InChI=1S/C75H117N23O17/c1-6-9-23-50(71(112)98-35-18-28-58(98)70(111)95-54(37-44-21-11-10-12-22-44)66(107)92-52(20-8-3)73(114)115)90-62(103)46(19-7-2)87-60(101)40-84-61(102)47(24-13-14-31-76)88-67(108)55(38-45-39-81-42-85-45)94-68(109)56(41-99)96-65(106)53(36-43(4)5)93-63(104)48(25-15-32-82-74(77)78)89-69(110)57-27-17-34-97(57)72(113)51(26-16-33-83-75(79)80)91-64(105)49-29-30-59(100)86-49/h7-8,10-12,21-22,39,42-43,46-58,99H,2-3,6,9,13-20,23-38,40-41,76H2,1,4-5H3,(H,81,85)(H,84,102)(H,86,100)(H,87,101)(H,88,108)(H,89,110)(H,90,103)(H,91,105)(H,92,107)(H,93,104)(H,94,109)(H,95,111)(H,96,106)(H,114,115)(H4,77,78,82)(H4,79,80,83)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
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| InChIKey |
UTGFMAZRZWWMGA-FYRAAZNISA-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