General Information of the Compound
| Compound ID |
CP0575899
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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]propanoic acid
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| Structure |
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| Formula |
C39H67N13O11
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| Molecular Weight |
894.045
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)C\C=C/C[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
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| InChI |
InChI=1S/C39H67N13O11/c1-21(2)18-27-35(59)51-28(20-53)36(60)49-25(11-5-4-10-23(41)31(55)47-26(34(58)50-27)13-8-16-44-39(42)43)33(57)48-24(12-6-7-15-40)32(56)45-19-30(54)52-17-9-14-29(52)37(61)46-22(3)38(62)63/h4-5,21-29,53H,6-20,40-41H2,1-3H3,(H,45,56)(H,46,61)(H,47,55)(H,48,57)(H,49,60)(H,50,58)(H,51,59)(H,62,63)(H4,42,43,44)/b5-4-/t22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
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| InChIKey |
SMXPXITVAXJHON-JUKBWLSYSA-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