General Information of the Compound
| Compound ID |
CP0007250
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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-[2-[2-[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]ethoxy]ethoxy]ethoxy]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 |
C97H164F3N15O35
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| Molecular Weight |
2157.443
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| Canonical SMILES |
OC(=O)C(F)(F)F.NC(=N)NCCC[C@@H]1NC[C@H](Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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/C95H163N15O33.C2HF3O2/c96-95(97)99-19-10-17-81-89(114)101-74-86(111)104-84(72-87(112)113)91(116)105-82(69-76-11-4-1-5-12-76)90(115)103-79(73-100-81)71-80-75-110(109-108-80)22-24-121-26-28-123-30-32-125-34-36-127-38-40-129-42-44-131-46-48-133-50-52-135-54-56-137-58-60-139-62-64-141-66-68-142-67-65-140-63-61-138-59-57-136-55-53-134-51-49-132-47-45-130-43-41-128-39-37-126-35-33-124-31-29-122-27-25-120-23-21-98-94(119)88(78-15-8-3-9-16-78)107-92(117)83(70-77-13-6-2-7-14-77)106-93(118)85-18-20-102-143-85;3-2(4,5)1(6)7/h1,4-5,11-12,18,20,75,77-79,81-84,88,100H,2-3,6-10,13-17,19,21-74H2,(H,98,119)(H,101,114)(H,103,115)(H,104,111)(H,105,116)(H,106,118)(H,107,117)(H,112,113)(H4,96,97,99);(H,6,7)/t79-,81-,82+,83-,84-,88-;/m0./s1
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| InChIKey |
XRLWIGUUSSYUSI-ZDXCBNKRSA-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