General Information of the Compound
| Compound ID |
CP0538504
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(diaminomethylideneamino)hexanamide
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| Structure |
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| Formula |
C41H55N11O8
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| Molecular Weight |
829.96
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| Canonical SMILES |
NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C41H55N11O8/c42-23-34(54)47-24-35(55)48-31(21-27-14-6-2-7-15-27)38(58)52-33(25-53)40(60)51-32(22-28-16-8-3-9-17-28)39(59)49-29(18-10-11-19-46-41(44)45)37(57)50-30(36(43)56)20-26-12-4-1-5-13-26/h1-9,12-17,29-33,53H,10-11,18-25,42H2,(H2,43,56)(H,47,54)(H,48,55)(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H4,44,45,46)/t29-,30-,31-,32-,33-/m0/s1
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| InChIKey |
XPLQKYLQBOGIBI-ZTTXAYQISA-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