General Information of the Compound
| Compound ID |
CP0409649
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-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-(1H-indol-3-yl)-2-[[(2S)-2-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanamide
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| Structure |
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| Formula |
C58H72N12O8S
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| Molecular Weight |
1097.357
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cccs1)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/C58H72N12O8S/c1-35(2)51(57(77)65-36(3)53(73)68-49(29-41-32-60-34-63-41)58(78)70-25-13-19-42(70)33-62-46(52(59)72)27-39-17-9-6-10-18-39)69-54(74)37(4)64-55(75)47(28-40-31-61-45-22-12-11-21-44(40)45)67-56(76)48(30-43-20-14-26-79-43)66-50(71)24-23-38-15-7-5-8-16-38/h5-12,14-18,20-22,26,31-32,34-37,42,46-49,51,61-62H,13,19,23-25,27-30,33H2,1-4H3,(H2,59,72)(H,60,63)(H,64,75)(H,65,77)(H,66,71)(H,67,76)(H,68,73)(H,69,74)/t36-,37-,42-,46-,47-,48-,49-,51-/m0/s1
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| InChIKey |
WZHTXNNKISXDFL-MGXUWTQHSA-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