General Information of the Compound
| Compound ID |
CP0520087
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]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 |
C47H82N14O8
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| Molecular Weight |
971.263
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| Canonical SMILES |
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=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/C47H82N14O8/c1-26(2)21-35(60-44(67)36(22-27(3)4)56-30(9)62)42(65)55-25-38(63)57-37(23-28(5)6)45(68)58-34(14-12-20-53-47(51)52)43(66)61-39(29(7)8)46(69)59-33(13-10-11-19-48)41(64)54-24-31-15-17-32(18-16-31)40(49)50/h15-18,26-29,33-37,39H,10-14,19-25,48H2,1-9H3,(H3,49,50)(H,54,64)(H,55,65)(H,56,62)(H,57,63)(H,58,68)(H,59,69)(H,60,67)(H,61,66)(H4,51,52,53)/t33-,34-,35-,36-,37-,39-/m0/s1
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| InChIKey |
SZRPQGHTPYYAMI-GVLRDWILSA-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