General Information of the Compound
| Compound ID |
CP0532919
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| Compound Name |
(2S)-2-[[(2S)-1-[5-[[(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]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
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| Structure |
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| Formula |
C39H67N11O10
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| Molecular Weight |
850.032
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=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/C39H67N11O10/c1-4-5-13-27(38(59)60)47-37(58)30-16-11-20-50(30)31(52)17-8-9-18-43-33(54)25-14-7-6-12-24(40)32(53)45-26(15-10-19-44-39(41)42)34(55)48-28(21-23(2)3)35(56)49-29(22-51)36(57)46-25/h6-7,23-30,51H,4-5,8-22,40H2,1-3H3,(H,43,54)(H,45,53)(H,46,57)(H,47,58)(H,48,55)(H,49,56)(H,59,60)(H4,41,42,44)/b7-6-/t24-,25-,26-,27-,28-,29-,30-/m0/s1
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| InChIKey |
FYFGKVJFDZFKIC-GQNQLFIUSA-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