General Information of the Compound
| Compound ID |
CP0528563
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| Compound Name |
2-[(2S,5R,8S,11S)-5-benzyl-8-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-cyclohexyl-2-(1,2-oxazole-5-carbonylamino)propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2,2,2-trifluoroacetic acid
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| Formula |
C75H114F9N15O26
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| Molecular Weight |
1812.798
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NC(=N)NCCC[C@@H]1NC[C@H](Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@H](CC3CCCCC3)NC(=O)c3ccno3)C3CCCCC3)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
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| InChI |
InChI=1S/C69H111N15O20.3C2HF3O2/c70-69(71)73-19-10-17-55-63(88)75-48-60(85)78-58(46-61(86)87)65(90)79-56(43-50-11-4-1-5-12-50)64(89)77-53(47-74-55)45-54-49-84(83-82-54)22-24-95-26-28-97-30-32-99-34-36-101-38-40-103-42-41-102-39-37-100-35-33-98-31-29-96-27-25-94-23-21-72-68(93)62(52-15-8-3-9-16-52)81-66(91)57(44-51-13-6-2-7-14-51)80-67(92)59-18-20-76-104-59;3*3-2(4,5)1(6)7/h1,4-5,11-12,18,20,49,51-53,55-58,62,74H,2-3,6-10,13-17,19,21-48H2,(H,72,93)(H,75,88)(H,77,89)(H,78,85)(H,79,90)(H,80,92)(H,81,91)(H,86,87)(H4,70,71,73);3*(H,6,7)/t53-,55-,56+,57-,58-,62-;;;/m0.../s1
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| InChIKey |
YWBFFUDEKLCDME-NVBBMTLKSA-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