General Information of the Compound
| Compound ID |
CP0514967
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanamide
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| Structure |
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| Formula |
C57H71N13O8S
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| Molecular Weight |
1098.345
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C57H71N13O8S/c1-34(2)50(56(77)65-35(3)52(73)68-47(27-41-29-60-33-63-41)57(78)70-23-13-18-42(70)30-61-44(51(58)72)24-38-16-9-6-10-17-38)69-53(74)36(4)64-54(75)45(25-39-31-79-48-20-12-11-19-43(39)48)67-55(76)46(26-40-28-59-32-62-40)66-49(71)22-21-37-14-7-5-8-15-37/h5-12,14-17,19-20,28-29,31-36,42,44-47,50,61H,13,18,21-27,30H2,1-4H3,(H2,58,72)(H,59,62)(H,60,63)(H,64,75)(H,65,77)(H,66,71)(H,67,76)(H,68,73)(H,69,74)/t35-,36-,42+,44-,45-,46-,47-,50-/m0/s1
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| InChIKey |
SEBSJLNQDQWMLK-ARGXZMAYSA-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