General Information of the Compound
| Compound ID |
CP0228942
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| Compound Name |
1-N,4-N-bis[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]benzene-1,4-dicarboxamide
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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)N[C@@H]1[C@@H](Cc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1
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| InChI |
InChI=1S/C60H80N10O8/c1-35(61-3)53(71)65-49(37-17-7-5-8-18-37)59(77)69-31-15-25-47(69)57(75)67-51-43-23-13-11-21-41(43)33-45(51)63-55(73)39-27-29-40(30-28-39)56(74)64-46-34-42-22-12-14-24-44(42)52(46)68-58(76)48-26-16-32-70(48)60(78)50(38-19-9-6-10-20-38)66-54(72)36(2)62-4/h11-14,21-24,27-30,35-38,45-52,61-62H,5-10,15-20,25-26,31-34H2,1-4H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)(H,67,75)(H,68,76)/t35-,36-,45+,46+,47-,48-,49-,50-,51-,52-/m0/s1
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| InChIKey |
YOENMCRDCKGFEU-KIGZWKAQSA-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