General Information of the Compound
| Compound ID |
CP0471651
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| Compound Name |
(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C49H84N14O10
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| Molecular Weight |
1029.299
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| Canonical SMILES |
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)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/C49H84N14O10/c1-26(2)21-35(57-30(9)64)44(69)62-38(24-39(65)66)47(72)61-37(23-28(5)6)46(71)60-36(22-27(3)4)45(70)58-34(14-12-20-55-49(53)54)43(68)63-40(29(7)8)48(73)59-33(13-10-11-19-50)42(67)56-25-31-15-17-32(18-16-31)41(51)52/h15-18,26-29,33-38,40H,10-14,19-25,50H2,1-9H3,(H3,51,52)(H,56,67)(H,57,64)(H,58,70)(H,59,73)(H,60,71)(H,61,72)(H,62,69)(H,63,68)(H,65,66)(H4,53,54,55)/t33-,34-,35-,36-,37-,38-,40-/m0/s1
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| InChIKey |
FJOIPJVSFINOEV-OWKUVMJRSA-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