General Information of the Compound
| Compound ID |
CP0543888
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[5-[5-[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]pentanoylamino]pentanoylamino]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide
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| Structure |
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| Formula |
C66H103N19O17
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| Molecular Weight |
1434.666
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O
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| InChI |
InChI=1S/C66H103N19O17/c1-37(2)29-48(64(101)85-51(36-87)65(102)84-50(35-86)57(68)94)82-56(93)34-77-59(96)39(4)78-60(97)40(5)80-62(99)47(17-14-28-74-66(69)70)81-55(92)33-76-54(91)20-9-12-26-72-52(89)18-8-11-25-71-53(90)19-10-13-27-73-58(95)38(3)79-63(100)49(30-41-21-23-43(88)24-22-41)83-61(98)45(67)31-42-32-75-46-16-7-6-15-44(42)46/h6-7,15-16,21-24,32,37-40,45,47-51,75,86-88H,8-14,17-20,25-31,33-36,67H2,1-5H3,(H2,68,94)(H,71,90)(H,72,89)(H,73,95)(H,76,91)(H,77,96)(H,78,97)(H,79,100)(H,80,99)(H,81,92)(H,82,93)(H,83,98)(H,84,102)(H,85,101)(H4,69,70,74)/t38-,39-,40-,45-,47-,48-,49-,50-,51-/m0/s1
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| InChIKey |
WOTBULYREJMRQG-LTVPXMSISA-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