General Information of the Compound
| Compound ID |
CP0544085
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| Compound Name |
(2S)-2-[[(2S)-1-[2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
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| Structure |
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| Formula |
C36H61N11O10
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| Molecular Weight |
807.951
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C\C=C/C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C36H61N11O10/c1-4-5-11-24(35(56)57)44-34(55)27-14-9-16-47(27)28(49)18-41-30(51)22-12-7-6-10-21(37)29(50)42-23(13-8-15-40-36(38)39)31(52)45-25(17-20(2)3)32(53)46-26(19-48)33(54)43-22/h6-7,20-27,48H,4-5,8-19,37H2,1-3H3,(H,41,51)(H,42,50)(H,43,54)(H,44,55)(H,45,52)(H,46,53)(H,56,57)(H4,38,39,40)/b7-6-/t21-,22-,23-,24-,25-,26-,27-/m0/s1
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| InChIKey |
XTFBNGGIYJMMHB-PYLCHZJMSA-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