General Information of the Compound
| Compound ID |
CP0492123
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(3S,5Z,8S,11S,14S,17S)-14-[3-(diaminomethylideneamino)propyl]-11-(2-methylpropyl)-2,10,13,16-tetraoxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-ene-8-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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 |
C69H103N19O15
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| Molecular Weight |
1438.701
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| Canonical SMILES |
CCCC[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/C[C@H](NC(=O)[C@@H]2CCC(=O)N2)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)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C69H103N19O15/c1-4-5-19-47(66(100)88-33-16-26-54(88)65(99)85-51(68(102)103)35-41-17-7-6-8-18-41)82-63(97)52-24-14-31-86(52)56(90)38-75-57(91)43(21-11-12-29-70)78-62(96)50(36-42-37-73-39-76-42)84-58(92)44-20-9-10-22-48(81-60(94)46-27-28-55(89)77-46)67(101)87-32-15-25-53(87)64(98)80-45(23-13-30-74-69(71)72)59(93)83-49(34-40(2)3)61(95)79-44/h6-10,17-18,37,39-40,43-54H,4-5,11-16,19-36,38,70H2,1-3H3,(H,73,76)(H,75,91)(H,77,89)(H,78,96)(H,79,95)(H,80,98)(H,81,94)(H,82,97)(H,83,93)(H,84,92)(H,85,99)(H,102,103)(H4,71,72,74)/b10-9-/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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| InChIKey |
AURMWDYRONGVRZ-FPCWHXEGSA-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