General Information of the Compound
| Compound ID |
CP0385805
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| Compound Name |
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-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 |
C57H83N13O14S2
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| Molecular Weight |
1238.502
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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](CC(C)C)NC(=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/C57H83N13O14S2/c1-32(2)22-40(52(79)64-38(49(59)76)18-20-85-6)63-46(71)30-61-56(83)45(25-35-16-12-9-13-17-35)70(5)57(84)44(24-34-14-10-8-11-15-34)69-53(80)41(23-33(3)4)66-55(82)43(28-48(74)75)68-54(81)42(26-36-29-60-31-62-36)67-51(78)39(19-21-86-7)65-50(77)37(58)27-47(72)73/h8-17,29,31-33,37-45H,18-28,30,58H2,1-7H3,(H2,59,76)(H,60,62)(H,61,83)(H,63,71)(H,64,79)(H,65,77)(H,66,82)(H,67,78)(H,68,81)(H,69,80)(H,72,73)(H,74,75)/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
IGOOJRKXMUTRQS-NVAZTIMOSA-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