General Information of the Compound
| Compound ID |
CP0415029
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| Compound Name |
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C56H79N13O14S2
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| Molecular Weight |
1222.459
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
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| InChI |
InChI=1S/C56H79N13O14S2/c1-32(2)23-39(51(78)63-37(48(58)75)18-21-84-4)62-45(70)30-60-53(80)44(25-34-15-10-7-11-16-34)68(3)55(82)41(24-33-13-8-6-9-14-33)67-54(81)43-17-12-20-69(43)56(83)42(28-47(73)74)66-52(79)40(26-35-29-59-31-61-35)65-50(77)38(19-22-85-5)64-49(76)36(57)27-46(71)72/h6-11,13-16,29,31-32,36-44H,12,17-28,30,57H2,1-5H3,(H2,58,75)(H,59,61)(H,60,80)(H,62,70)(H,63,78)(H,64,76)(H,65,77)(H,66,79)(H,67,81)(H,71,72)(H,73,74)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
NZEYGRMERSXPLV-FSLKYBNLSA-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