General Information of the Compound
| Compound ID |
CP0470870
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C50H87N15O9
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| Molecular Weight |
1042.342
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| Canonical SMILES |
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(cc1)C(N)=N
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| InChI |
InChI=1S/C50H87N15O9/c1-27(2)23-37(59-31(9)66)46(71)64-39(25-29(5)6)48(73)61-36(19-20-40(52)67)44(69)63-38(24-28(3)4)47(72)60-35(14-12-22-57-50(55)56)45(70)65-41(30(7)8)49(74)62-34(13-10-11-21-51)43(68)58-26-32-15-17-33(18-16-32)42(53)54/h15-18,27-30,34-39,41H,10-14,19-26,51H2,1-9H3,(H2,52,67)(H3,53,54)(H,58,68)(H,59,66)(H,60,72)(H,61,73)(H,62,74)(H,63,69)(H,64,71)(H,65,70)(H4,55,56,57)/t34-,35-,36-,37-,38-,39-,41-/m0/s1
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| InChIKey |
AHTZJFBHGMTYMT-OUZQGACWSA-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
Protein ID: PT01387, Furin
Protein ID: PT04551, Proprotein convertase subtilisin/kexin type 6