General Information of the Compound
| Compound ID |
CP0542602
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(3E,6S,9S,12S,15S,18S)-6-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-9-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-12-(2-methylpropyl)-7,10,13,16-tetraoxo-1,8,11,14,17,22-hexazabicyclo[18.3.0]tricosa-3,20,22-triene-18-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 |
C71H110N22O16
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| Molecular Weight |
1527.799
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1Cc2cncn2C\C=C\C[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/C71H110N22O16/c1-4-5-19-49(68(107)93-33-16-25-55(93)67(106)89-52(69(108)109)35-42-17-7-6-8-18-42)86-66(105)54-24-15-32-92(54)57(96)38-80-58(97)44(20-9-11-28-72)82-64(103)51-36-43-37-77-40-91(43)31-12-10-21-45(83-60(99)46(22-13-29-78-70(73)74)85-62(101)48-26-27-56(95)81-48)59(98)84-47(23-14-30-79-71(75)76)61(100)87-50(34-41(2)3)63(102)90-53(39-94)65(104)88-51/h6-8,10,12,17-18,37,40-41,44-55,94H,4-5,9,11,13-16,19-36,38-39,72H2,1-3H3,(H,80,97)(H,81,95)(H,82,103)(H,83,99)(H,84,98)(H,85,101)(H,86,105)(H,87,100)(H,88,104)(H,89,106)(H,90,102)(H,108,109)(H4,73,74,78)(H4,75,76,79)/b12-10+/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
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| InChIKey |
WSFBHPJSVNBGJL-ALENORRLSA-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