General Information of the Compound
| Compound ID |
CP0406381
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| Compound Name |
2-{2-[2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-(1H-indol-3-yl)-propionylamino]-propionylamino}-N-({2-(3H-imidazol-4-yl)-1-[3-methyl-1-(3-methyl-butoxymethyl)-butylcarbamoyl]-ethylcarbamoyl}-methyl)-3-methyl-butyramide
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| Structure |
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| Formula |
C46H68N12O8
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| Molecular Weight |
917.126
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| Canonical SMILES |
CC(C)CCOC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
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| InChI |
InChI=1S/C46H68N12O8/c1-26(2)13-14-66-23-34(15-27(3)4)55-44(63)39(18-33-21-48-25-52-33)56-40(60)22-50-46(65)41(28(5)6)58-42(61)29(7)53-43(62)37(16-31-19-49-36-12-10-9-11-35(31)36)57-45(64)38(54-30(8)59)17-32-20-47-24-51-32/h9-12,19-21,24-29,34,37-39,41,49H,13-18,22-23H2,1-8H3,(H,47,51)(H,48,52)(H,50,65)(H,53,62)(H,54,59)(H,55,63)(H,56,60)(H,57,64)(H,58,61)/t29-,34-,37-,38-,39-,41-/m0/s1
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| InChIKey |
BNPBRPSRBCTNQA-CIXMYUOOSA-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