General Information of the Compound
| Compound ID |
CP0333896
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| Compound Name |
(S)-2-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-(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 |
C40H64N10O7
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| Molecular Weight |
797.015
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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)CCCCN=C(N)N)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C40H64N10O7/c1-24(2)21-30(38(56)57)48-36(54)33(40(3,4)5)49-34(52)29(22-25-23-45-27-14-7-6-13-26(25)27)47-35(53)31-16-12-20-50(31)37(55)28(15-8-10-18-41)46-32(51)17-9-11-19-44-39(42)43/h6-7,13-14,23-24,28-31,33,45H,8-12,15-22,41H2,1-5H3,(H,46,51)(H,47,53)(H,48,54)(H,49,52)(H,56,57)(H4,42,43,44)/t28-,29-,30-,31-,33+/m0/s1
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| InChIKey |
JUKCEHHNUBUMOG-VDYFTJCESA-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