General Information of the Compound
| Compound ID |
CP0447072
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| Compound Name |
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[6-[[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-1,3-dihydroindene-2-carbonyl]amino]hexa-2,4-diynylcarbamoyl]-1,3-dihydroinden-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C60H80N10O8
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| Molecular Weight |
1069.362
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC1(Cc2ccccc2C1)C(=O)NCC#CC#CCNC(=O)C1(Cc2ccccc2C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1
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| InChI |
InChI=1S/C60H80N10O8/c1-39(61-3)51(71)65-49(41-21-9-7-10-22-41)55(75)69-33-19-29-47(69)53(73)67-59(35-43-25-13-14-26-44(43)36-59)57(77)63-31-17-5-6-18-32-64-58(78)60(37-45-27-15-16-28-46(45)38-60)68-54(74)48-30-20-34-70(48)56(76)50(42-23-11-8-12-24-42)66-52(72)40(2)62-4/h13-16,25-28,39-42,47-50,61-62H,7-12,19-24,29-38H2,1-4H3,(H,63,77)(H,64,78)(H,65,71)(H,66,72)(H,67,73)(H,68,74)/t39-,40-,47-,48-,49-,50-/m0/s1
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| InChIKey |
VWUMJOWDACLDES-PBUQQEINSA-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