General Information of the Compound
| Compound ID |
CP0471652
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(4-carbamimidoylphenyl)methyl]hexanamide
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| Structure |
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| Formula |
C51H86N16O8
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| Molecular Weight |
1051.353
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| Canonical SMILES |
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)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/C51H86N16O8/c1-28(2)21-38(61-32(9)68)46(71)66-41(24-35-26-57-27-60-35)49(74)65-40(23-30(5)6)48(73)64-39(22-29(3)4)47(72)62-37(14-12-20-58-51(55)56)45(70)67-42(31(7)8)50(75)63-36(13-10-11-19-52)44(69)59-25-33-15-17-34(18-16-33)43(53)54/h15-18,26-31,36-42H,10-14,19-25,52H2,1-9H3,(H3,53,54)(H,57,60)(H,59,69)(H,61,68)(H,62,72)(H,63,75)(H,64,73)(H,65,74)(H,66,71)(H,67,70)(H4,55,56,58)/t36-,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
KHERCMVBZWDXCM-FVMQRRFMSA-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