General Information of the Compound
| Compound ID |
CP0568062
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| Compound Name |
2-[(2S,5R,8S,11S)-5-benzyl-8-[[1-[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]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 |
C67H104F3N15O20
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| Molecular Weight |
1496.648
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| Canonical SMILES |
OC(=O)C(F)(F)F.NC(=N)NCCC[C@@H]1NC[C@H](Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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/C65H103N15O18.C2HF3O2/c66-65(67)69-19-10-17-51-59(84)71-44-56(81)74-54(42-57(82)83)61(86)75-52(39-46-11-4-1-5-12-46)60(85)73-49(43-70-51)41-50-45-80(79-78-50)22-24-91-26-28-93-30-32-95-34-36-97-38-37-96-35-33-94-31-29-92-27-25-90-23-21-68-64(89)58(48-15-8-3-9-16-48)77-62(87)53(40-47-13-6-2-7-14-47)76-63(88)55-18-20-72-98-55;3-2(4,5)1(6)7/h1,4-5,11-12,18,20,45,47-49,51-54,58,70H,2-3,6-10,13-17,19,21-44H2,(H,68,89)(H,71,84)(H,73,85)(H,74,81)(H,75,86)(H,76,88)(H,77,87)(H,82,83)(H4,66,67,69);(H,6,7)/t49-,51-,52+,53-,54-,58-;/m0./s1
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| InChIKey |
KLVWKPWBMZWWLZ-IOGSMCNXSA-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