General Information of the Compound
| Compound ID |
CP0531006
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| Compound Name |
(S)-2-{(2S,3S)-2-[(S)-2-({(S)-1-[(S)-5-Amino-2-((S)-2,5-diamino-pentanoylamino)-pentanoyl]-pyrrolidine-2-carbonyl}-amino)-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid
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| Structure |
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| Formula |
C36H60N8O8
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| Molecular Weight |
732.924
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C36H60N8O8/c1-5-22(4)30(34(49)42-28(36(51)52)19-21(2)3)43-32(47)27(20-23-12-14-24(45)15-13-23)41-33(48)29-11-8-18-44(29)35(50)26(10-7-17-38)40-31(46)25(39)9-6-16-37/h12-15,21-22,25-30,45H,5-11,16-20,37-39H2,1-4H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)(H,51,52)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
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| InChIKey |
MKBCXPVXAMOPGI-ODKJCKIQSA-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