General Information of the Compound
| Compound ID |
CP0538505
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[[N'-(2-methylpropyl)carbamimidoyl]amino]hexanamide
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| Structure |
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| Formula |
C45H63N11O8
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| Molecular Weight |
886.068
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| Canonical SMILES |
CC(C)CNC(=N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C45H63N11O8/c1-29(2)26-51-45(48)49-21-13-12-20-33(41(61)54-34(40(47)60)22-30-14-6-3-7-15-30)53-43(63)36(24-32-18-10-5-11-19-32)55-44(64)37(28-57)56-42(62)35(23-31-16-8-4-9-17-31)52-39(59)27-50-38(58)25-46/h3-11,14-19,29,33-37,57H,12-13,20-28,46H2,1-2H3,(H2,47,60)(H,50,58)(H,52,59)(H,53,63)(H,54,61)(H,55,64)(H,56,62)(H3,48,49,51)/t33-,34-,35-,36-,37-/m0/s1
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| InChIKey |
UKFYGZNEYFRKRR-LTLCPEALSA-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