General Information of the Compound
| Compound ID |
CP0149851
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| Compound Name |
(S)-2-[(2S,3S)-2-((2S,3S)-2-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-phenyl-propionylamino)-4-methyl-pentanoylamino]-3-phenyl-propionylamino}-3-methyl-pentanoylamino)-3-methyl-pentanoylamino]-3-(1H-indol-3-yl)-propionic acid
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| Structure |
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| Formula |
C49H65N7O8
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| Molecular Weight |
880.1
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C49H65N7O8/c1-8-30(5)42(47(61)54-41(49(63)64)27-35-28-50-37-23-17-16-22-36(35)37)56-48(62)43(31(6)9-2)55-46(60)40(26-34-20-14-11-15-21-34)53-44(58)38(24-29(3)4)52-45(59)39(51-32(7)57)25-33-18-12-10-13-19-33/h10-23,28-31,38-43,50H,8-9,24-27H2,1-7H3,(H,51,57)(H,52,59)(H,53,58)(H,54,61)(H,55,60)(H,56,62)(H,63,64)/t30-,31-,38-,39-,40-,41-,42-,43-/m0/s1
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| InChIKey |
BQFWUVDRXODPBL-CJPBSESTSA-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