General Information of the Compound
| Compound ID |
CP0473777
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| Compound Name |
(2S)-2-[[(2S)-2-[[(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-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C53H100N18O11
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| Molecular Weight |
1165.498
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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](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C53H100N18O11/c1-27(2)22-37(63-32(11)72)47(78)68-39(24-29(5)6)49(80)70-40(25-30(7)8)50(81)69-38(23-28(3)4)48(79)65-35(18-15-21-62-53(59)60)46(77)71-42(31(9)10)51(82)66-33(16-12-13-19-54)44(75)64-34(17-14-20-61-52(57)58)45(76)67-36(43(56)74)26-41(55)73/h27-31,33-40,42H,12-26,54H2,1-11H3,(H2,55,73)(H2,56,74)(H,63,72)(H,64,75)(H,65,79)(H,66,82)(H,67,76)(H,68,78)(H,69,81)(H,70,80)(H,71,77)(H4,57,58,61)(H4,59,60,62)/t33-,34-,35-,36-,37-,38-,39-,40-,42-/m0/s1
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| InChIKey |
XBLYJSPSBOQSGI-FYEYUANWSA-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