General Information of the Compound
| Compound ID |
CP0453136
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| Compound Name |
(2S)-2-[[(2S)-2-[[2-[[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-(2-hydroxyethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C41H56N12O8
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| Molecular Weight |
844.975
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| Canonical SMILES |
NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NN(CCO)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C41H56N12O8/c42-24-34(55)47-25-35(56)48-33(23-29-15-8-3-9-16-29)40(61)52-53(19-20-54)26-36(57)49-32(22-28-13-6-2-7-14-28)39(60)50-30(17-10-18-46-41(44)45)38(59)51-31(37(43)58)21-27-11-4-1-5-12-27/h1-9,11-16,30-33,54H,10,17-26,42H2,(H2,43,58)(H,47,55)(H,48,56)(H,49,57)(H,50,60)(H,51,59)(H,52,61)(H4,44,45,46)/t30-,31-,32-,33-/m0/s1
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| InChIKey |
YBODKLWGBAQZBR-YRCZKMHPSA-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