General Information of the Compound
| Compound ID |
CP0409762
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| Compound Name |
(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-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)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
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| Structure |
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| Formula |
C57H72N14O9
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| Molecular Weight |
1097.292
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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@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C57H72N14O9/c1-33(2)50(56(79)66-34(3)52(75)69-48(26-40-29-60-32-64-40)57(80)71-22-10-13-41(71)30-62-45(51(58)74)23-37-16-19-42(72)20-17-37)70-53(76)35(4)65-54(77)46(24-38-27-61-44-15-9-8-14-43(38)44)68-55(78)47(25-39-28-59-31-63-39)67-49(73)21-18-36-11-6-5-7-12-36/h5-9,11-12,14-17,19-20,27-29,31-35,41,45-48,50,61-62,72H,10,13,18,21-26,30H2,1-4H3,(H2,58,74)(H,59,63)(H,60,64)(H,65,77)(H,66,79)(H,67,73)(H,68,78)(H,69,75)(H,70,76)/t34-,35+,41-,45+,46+,47+,48+,50+/m1/s1
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| InChIKey |
NNQWIQOBBYNNFV-QRZYSCAJSA-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