General Information of the Compound
| Compound ID |
CP0413889
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| Compound Name |
(2S)-2-[[(2S)-2-[[2-[[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-(2,3-dihydroxypropyl)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 |
C42H58N12O9
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| Molecular Weight |
875.001
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| Canonical SMILES |
NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NN(CC(O)CO)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/C42H58N12O9/c43-22-35(57)48-23-36(58)49-34(21-29-15-8-3-9-16-29)41(63)53-54(24-30(56)26-55)25-37(59)50-33(20-28-13-6-2-7-14-28)40(62)51-31(17-10-18-47-42(45)46)39(61)52-32(38(44)60)19-27-11-4-1-5-12-27/h1-9,11-16,30-34,55-56H,10,17-26,43H2,(H2,44,60)(H,48,57)(H,49,58)(H,50,59)(H,51,62)(H,52,61)(H,53,63)(H4,45,46,47)/t30?,31-,32-,33-,34-/m0/s1
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| InChIKey |
OKGLWUOAPMXSNZ-ILZVRDPESA-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