General Information of the Compound
| Compound ID |
CP0544004
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| Compound Name |
(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
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| Structure |
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| Formula |
C42H73N13O11
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| Molecular Weight |
936.126
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=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/C42H73N13O11/c1-4-5-13-29(41(65)66)52-40(64)32-17-11-20-55(32)33(57)22-48-35(59)26(15-8-9-18-43)50-36(60)27-14-7-6-12-25(44)34(58)49-28(16-10-19-47-42(45)46)37(61)53-30(21-24(2)3)38(62)54-31(23-56)39(63)51-27/h6-7,24-32,56H,4-5,8-23,43-44H2,1-3H3,(H,48,59)(H,49,58)(H,50,60)(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,65,66)(H4,45,46,47)/b7-6-/t25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
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| InChIKey |
FENRJBDATNNHAM-VXDOKXEWSA-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