General Information of the Compound
Compound ID |
CP0471497
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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)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
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Structure |
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Formula |
C54H103N17O10S
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Molecular Weight |
1182.594
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Canonical SMILES |
CSCC[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/C54H103N17O10S/c1-29(2)25-39(63-34(11)72)48(77)68-41(27-31(5)6)50(79)70-42(28-32(7)8)51(80)69-40(26-30(3)4)49(78)66-38(19-16-23-62-54(59)60)47(76)71-43(33(9)10)52(81)67-36(17-13-14-21-55)46(75)65-37(18-15-22-61-53(57)58)45(74)64-35(44(56)73)20-24-82-12/h29-33,35-43H,13-28,55H2,1-12H3,(H2,56,73)(H,63,72)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,77)(H,69,80)(H,70,79)(H,71,76)(H4,57,58,61)(H4,59,60,62)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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InChIKey |
HIQLTFVNXFEDJV-GMIRWQTLSA-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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PubChem ID | |||||||||||||||||||
ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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