General Information of the Compound
| Compound ID |
CP0454627
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(3S,6Z,9S,12S,15S,18S)-3,15-bis[3-(diaminomethylideneamino)propyl]-12-(2-methylpropyl)-2,11,14,17-tetraoxo-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4,10,13,16-pentazabicyclo[16.3.0]henicos-6-ene-9-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C73H112N22O15
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| Molecular Weight |
1537.838
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1C\C=C/CN([C@@H](CCCNC(N)=N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=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/C73H112N22O15/c1-42(2)35-50-63(101)86-47(20-9-11-31-95(68(106)49-26-27-58(96)84-49)57(22-13-30-81-73(77)78)70(108)94-34-16-25-56(94)66(104)87-48(62(100)88-50)21-12-29-80-72(75)76)61(99)89-51(38-45-39-79-41-83-45)64(102)85-46(19-8-10-28-74)60(98)82-40-59(97)92-32-14-23-54(92)65(103)90-52(36-43(3)4)69(107)93-33-15-24-55(93)67(105)91-53(71(109)110)37-44-17-6-5-7-18-44/h5-7,9,11,17-18,39,41-43,46-57H,8,10,12-16,19-38,40,74H2,1-4H3,(H,79,83)(H,82,98)(H,84,96)(H,85,102)(H,86,101)(H,87,104)(H,88,100)(H,89,99)(H,90,103)(H,91,105)(H,109,110)(H4,75,76,80)(H4,77,78,81)/b11-9-/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
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| InChIKey |
LKBICTPMPNFGGP-AUADCYOXSA-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