General Information of the Compound
| Compound ID |
CP0470436
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]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]butanediamide
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| Structure |
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| Formula |
C49H85N15O9
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| Molecular Weight |
1028.315
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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](CC(N)=O)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/C49H85N15O9/c1-26(2)21-35(58-30(9)65)44(69)61-36(22-27(3)4)45(70)62-37(23-28(5)6)46(71)63-38(24-39(51)66)47(72)59-34(14-12-20-56-49(54)55)43(68)64-40(29(7)8)48(73)60-33(13-10-11-19-50)42(67)57-25-31-15-17-32(18-16-31)41(52)53/h15-18,26-29,33-38,40H,10-14,19-25,50H2,1-9H3,(H2,51,66)(H3,52,53)(H,57,67)(H,58,65)(H,59,72)(H,60,73)(H,61,69)(H,62,70)(H,63,71)(H,64,68)(H4,54,55,56)/t33-,34-,35-,36-,37-,38-,40-/m0/s1
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| InChIKey |
TXJQZARZJURILA-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