General Information of the Compound
| Compound ID |
CP0137802
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| Compound Name |
(S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-3-acetamido-7-aminoheptanamido)-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 |
C41H68N10O9
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| Molecular Weight |
845.056
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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](CCCCN)NC(C)=O)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C41H68N10O9/c1-24(2)21-31(39(59)60)49-37(57)34(41(4,5)6)50-35(55)30(22-26-14-16-28(53)17-15-26)48-36(56)32-13-10-20-51(32)38(58)29(12-9-19-45-40(43)44)47-33(54)23-27(46-25(3)52)11-7-8-18-42/h14-17,24,27,29-32,34,53H,7-13,18-23,42H2,1-6H3,(H,46,52)(H,47,54)(H,48,56)(H,49,57)(H,50,55)(H,59,60)(H4,43,44,45)/t27-,29-,30-,31-,32-,34+/m0/s1
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| InChIKey |
FBNAXOAHMCSGDO-AEYHRTIPSA-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