General Information of the Compound
| Compound ID |
CP0471653
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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 |
C51H91N17O8
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| Molecular Weight |
1070.4
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| Canonical SMILES |
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)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/C51H91N17O8/c1-28(2)24-38(62-32(9)69)46(73)63-36(15-12-22-59-50(55)56)44(71)66-40(26-30(5)6)48(75)67-39(25-29(3)4)47(74)64-37(16-13-23-60-51(57)58)45(72)68-41(31(7)8)49(76)65-35(14-10-11-21-52)43(70)61-27-33-17-19-34(20-18-33)42(53)54/h17-20,28-31,35-41H,10-16,21-27,52H2,1-9H3,(H3,53,54)(H,61,70)(H,62,69)(H,63,73)(H,64,74)(H,65,76)(H,66,71)(H,67,75)(H,68,72)(H4,55,56,59)(H4,57,58,60)/t35-,36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
ALIJUTVMFDPNGQ-IFLLZMBLSA-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