General Information of the Compound
| Compound ID |
CP0471499
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-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)-5-(diaminomethylideneamino)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]hexanamide
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| Structure |
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| Formula |
C59H103N17O9
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| Molecular Weight |
1194.583
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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)NCCc1c[nH]c2ccccc12
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| InChI |
InChI=1S/C59H103N17O9/c1-33(2)28-45(69-38(11)77)53(81)73-47(30-35(5)6)55(83)75-48(31-36(7)8)56(84)74-46(29-34(3)4)54(82)71-44(22-17-26-67-59(63)64)52(80)76-49(37(9)10)57(85)72-43(20-14-15-24-60)51(79)70-42(21-16-25-66-58(61)62)50(78)65-27-23-39-32-68-41-19-13-12-18-40(39)41/h12-13,18-19,32-37,42-49,68H,14-17,20-31,60H2,1-11H3,(H,65,78)(H,69,77)(H,70,79)(H,71,82)(H,72,85)(H,73,81)(H,74,84)(H,75,83)(H,76,80)(H4,61,62,66)(H4,63,64,67)/t42-,43-,44-,45+,46-,47-,48-,49-/m0/s1
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| InChIKey |
WZULPQILGXKIBC-LMZFJFGWSA-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