General Information of the Compound
| Compound ID |
CP0433044
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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-[(E)-4-(diaminomethylideneamino)but-2-enyl]hexanamide
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| Structure |
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| Formula |
C48H91N15O8
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| Molecular Weight |
1006.353
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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](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC\C=C\CN=C(N)N
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| InChI |
InChI=1S/C48H91N15O8/c1-27(2)23-35(57-32(11)64)42(67)60-37(25-29(5)6)44(69)62-38(26-30(7)8)45(70)61-36(24-28(3)4)43(68)58-34(18-16-22-56-48(52)53)41(66)63-39(31(9)10)46(71)59-33(17-12-13-19-49)40(65)54-20-14-15-21-55-47(50)51/h14-15,27-31,33-39H,12-13,16-26,49H2,1-11H3,(H,54,65)(H,57,64)(H,58,68)(H,59,71)(H,60,67)(H,61,70)(H,62,69)(H,63,66)(H4,50,51,55)(H4,52,53,56)/b15-14+/t33-,34-,35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
PRKRCMZHFKTMTR-OKTZHENNSA-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: PT06957, Neuroendocrine convertase 2
Protein ID: PT04551, Proprotein convertase subtilisin/kexin type 6
Protein ID: PT03149, Proprotein convertase subtilisin/kexin type 7