General Information of the Compound
| Compound ID |
CP0432355
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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-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
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| Structure |
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| Formula |
C55H101N19O10
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| Molecular Weight |
1188.536
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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(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)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
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| InChI |
InChI=1S/C55H101N19O10/c1-29(2)22-40(66-34(11)75)49(80)71-42(24-31(5)6)51(82)73-43(25-32(7)8)52(83)72-41(23-30(3)4)50(81)68-38(18-15-21-64-55(60)61)48(79)74-44(33(9)10)53(84)69-36(16-12-13-19-56)46(77)67-37(17-14-20-63-54(58)59)47(78)70-39(45(57)76)26-35-27-62-28-65-35/h27-33,36-44H,12-26,56H2,1-11H3,(H2,57,76)(H,62,65)(H,66,75)(H,67,77)(H,68,81)(H,69,84)(H,70,78)(H,71,80)(H,72,83)(H,73,82)(H,74,79)(H4,58,59,63)(H4,60,61,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
PAQAQOCZNBOJSG-FSLKYBNLSA-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