General Information of the Compound
| Compound ID |
CP0551949
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
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| Structure |
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| Formula |
C55H105N17O10
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| Molecular Weight |
1164.554
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(N)=O
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| InChI |
InChI=1S/C55H105N17O10/c1-14-34(12)44(45(57)74)72-48(77)38(21-18-24-63-55(60)61)65-46(75)36(19-15-16-22-56)67-53(82)43(33(10)11)71-47(76)37(20-17-23-62-54(58)59)66-50(79)40(26-30(4)5)69-52(81)42(28-32(8)9)70-51(80)41(27-31(6)7)68-49(78)39(25-29(2)3)64-35(13)73/h29-34,36-44H,14-28,56H2,1-13H3,(H2,57,74)(H,64,73)(H,65,75)(H,66,79)(H,67,82)(H,68,78)(H,69,81)(H,70,80)(H,71,76)(H,72,77)(H4,58,59,62)(H4,60,61,63)/t34-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
LXDWQPBYWAMHHV-BNMZFGTOSA-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