General Information of the Compound
| Compound ID |
CP0457618
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| Compound Name |
(S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-3,7-diaminoheptanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-3,3-dimethylbutanamido)-4-methylpentanoic acid
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| Structure |
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| Formula |
C39H66N10O8
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| Molecular Weight |
803.019
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](N)CCCCN)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C39H66N10O8/c1-23(2)20-29(37(56)57)47-35(54)32(39(3,4)5)48-33(52)28(21-24-13-15-26(50)16-14-24)46-34(53)30-12-9-19-49(30)36(55)27(11-8-18-44-38(42)43)45-31(51)22-25(41)10-6-7-17-40/h13-16,23,25,27-30,32,50H,6-12,17-22,40-41H2,1-5H3,(H,45,51)(H,46,53)(H,47,54)(H,48,52)(H,56,57)(H4,42,43,44)/t25-,27-,28-,29-,30-,32+/m0/s1
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| InChIKey |
CAKYHKUSXYIHGR-CCWZFZQHSA-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