General Information of the Compound
| Compound ID |
CP0513820
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
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| Structure |
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| Formula |
C39H51N13O4
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| Molecular Weight |
765.924
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| Canonical SMILES |
NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N
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| InChI |
InChI=1S/C39H51N13O4/c40-34(41)26-16-14-25(15-17-26)22-49-35(54)30(12-6-18-46-38(42)43)51-37(56)32(21-27-23-48-29-11-5-4-10-28(27)29)52-36(55)31(13-7-19-47-39(44)45)50-33(53)20-24-8-2-1-3-9-24/h1-5,8-11,14-17,23,30-32,48H,6-7,12-13,18-22H2,(H3,40,41)(H,49,54)(H,50,53)(H,51,56)(H,52,55)(H4,42,43,46)(H4,44,45,47)/t30-,31-,32-/m0/s1
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| InChIKey |
DVYAIKJCMQONDR-CPCREDONSA-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