General Information of the Compound
| Compound ID |
CP0042645
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| Compound Name |
(S)-2-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-2-amino-5-guanidinopentanamido)hexanoyl)pyrrolidine-2-carboxamido)-3-(1H-indol-3-yl)propanamido)-3,3-dimethylbutanamido)-4-methylpentanoic acid
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| Structure |
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| Formula |
C40H65N11O7
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| Molecular Weight |
812.03
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C40H65N11O7/c1-23(2)20-30(38(57)58)49-36(55)32(40(3,4)5)50-34(53)29(21-24-22-46-27-14-7-6-12-25(24)27)48-35(54)31-16-11-19-51(31)37(56)28(15-8-9-17-41)47-33(52)26(42)13-10-18-45-39(43)44/h6-7,12,14,22-23,26,28-32,46H,8-11,13,15-21,41-42H2,1-5H3,(H,47,52)(H,48,54)(H,49,55)(H,50,53)(H,57,58)(H4,43,44,45)/t26-,28-,29-,30-,31-,32+/m0/s1
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| InChIKey |
XLKITLSPUFSZOG-QGYPRGEPSA-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