General Information of the Compound
| Compound ID |
CP0377335
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| Compound Name |
(2S)-N-[2-[[(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]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N,3-dimethylbutanamide
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| Structure |
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| Formula |
C57H72N14O8
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| Molecular Weight |
1081.293
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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](Cc1cnc[nH]1)NC(=O)CCc1ccccc1)C(=O)N(C)CC(=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/C57H72N14O8/c1-35(2)51(57(79)70(4)32-50(73)67-48(27-41-30-60-34-64-41)56(78)71-23-13-18-42(71)31-62-45(52(58)74)24-38-16-9-6-10-17-38)69-53(75)36(3)65-54(76)46(25-39-28-61-44-20-12-11-19-43(39)44)68-55(77)47(26-40-29-59-33-63-40)66-49(72)22-21-37-14-7-5-8-15-37/h5-12,14-17,19-20,28-30,33-36,42,45-48,51,61-62H,13,18,21-27,31-32H2,1-4H3,(H2,58,74)(H,59,63)(H,60,64)(H,65,76)(H,66,72)(H,67,73)(H,68,77)(H,69,75)/t36-,42-,45-,46-,47-,48-,51-/m0/s1
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| InChIKey |
DPUMTKAHOOGIJJ-QVJCRRLUSA-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