General Information of the Compound
| Compound ID |
CP0527940
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| Compound Name |
(3S)-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C46H64N10O12
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| Molecular Weight |
949.076
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C46H64N10O12/c1-25(2)37(54-43(65)33(23-36(59)60)53-46(68)38(27(4)57)55-41(63)30-17-11-19-48-30)45(67)49-24-35(58)56-20-12-18-34(56)44(66)52-32(22-29-15-9-6-10-16-29)42(64)50-26(3)40(62)51-31(39(47)61)21-28-13-7-5-8-14-28/h5-10,13-16,25-27,30-34,37-38,48,57H,11-12,17-24H2,1-4H3,(H2,47,61)(H,49,67)(H,50,64)(H,51,62)(H,52,66)(H,53,68)(H,54,65)(H,55,63)(H,59,60)/t26-,27+,30-,31-,32-,33-,34-,37-,38-/m0/s1
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| InChIKey |
DEFKZRVDAFGGJP-LFCJLEJMSA-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