General Information of the Compound
| Compound ID |
CP0549482
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| Compound Name |
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
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| Structure |
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| Formula |
C42H52N6O6S2
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| Molecular Weight |
801.048
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| Canonical SMILES |
COC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1c1ncc(s1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc(s1)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OC
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| InChI |
InChI=1S/C42H52N6O6S2/c1-25(2)21-31(45-41(51)53-5)39(49)47-19-7-9-33(47)37-43-23-35(55-37)29-15-11-27(12-16-29)28-13-17-30(18-14-28)36-24-44-38(56-36)34-10-8-20-48(34)40(50)32(22-26(3)4)46-42(52)54-6/h11-18,23-26,31-34H,7-10,19-22H2,1-6H3,(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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| InChIKey |
ZIZMZFBMMPUAJD-CUPIEXAXSA-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