General Information of the Compound
| Compound ID |
CP0523601
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-amino-N-[(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]hexanamide
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| Structure |
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| Formula |
C51H91N15O8
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| Molecular Weight |
1042.386
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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](CC(C)C)C(=O)N[C@@H](CCCCN)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/C51H91N15O8/c1-29(2)25-39(60-33(9)67)47(71)64-41(27-31(5)6)49(73)65-40(26-30(3)4)48(72)62-37(16-11-13-23-53)45(69)61-38(17-14-24-58-51(56)57)46(70)66-42(32(7)8)50(74)63-36(15-10-12-22-52)44(68)59-28-34-18-20-35(21-19-34)43(54)55/h18-21,29-32,36-42H,10-17,22-28,52-53H2,1-9H3,(H3,54,55)(H,59,68)(H,60,67)(H,61,69)(H,62,72)(H,63,74)(H,64,71)(H,65,73)(H,66,70)(H4,56,57,58)/t36-,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
ZHNXGSLRMIPQGJ-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