General Information of the Compound
| Compound ID |
CP0505076
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| Compound Name |
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
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| Structure |
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| Formula |
C48H58FN11O9
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| Molecular Weight |
952.058
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| Canonical SMILES |
NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C48H58FN11O9/c49-34-20-18-33(19-21-34)26-40(62)54-27-41(63)55-28-42(64)56-37(24-31-13-6-2-7-14-31)45(67)60-39(29-61)47(69)59-38(25-32-15-8-3-9-16-32)46(68)57-35(17-10-22-53-48(51)52)44(66)58-36(43(50)65)23-30-11-4-1-5-12-30/h1-9,11-16,18-21,35-39,61H,10,17,22-29H2,(H2,50,65)(H,54,62)(H,55,63)(H,56,64)(H,57,68)(H,58,66)(H,59,69)(H,60,67)(H4,51,52,53)/t35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
WMHJWVACQAWJHH-MQDBWYGVSA-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