General Information of the Compound
| Compound ID |
CP0389195
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(4-carbamimidoylphenyl)methyl]hexanamide
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| Structure |
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| Formula |
C54H88N14O8
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| Molecular Weight |
1061.388
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| Canonical SMILES |
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)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)NCc1ccc(cc1)C(N)=N
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| InChI |
InChI=1S/C54H88N14O8/c1-31(2)26-41(62-35(9)69)49(72)67-44(29-36-16-11-10-12-17-36)52(75)66-43(28-33(5)6)51(74)65-42(27-32(3)4)50(73)63-40(19-15-25-60-54(58)59)48(71)68-45(34(7)8)53(76)64-39(18-13-14-24-55)47(70)61-30-37-20-22-38(23-21-37)46(56)57/h10-12,16-17,20-23,31-34,39-45H,13-15,18-19,24-30,55H2,1-9H3,(H3,56,57)(H,61,70)(H,62,69)(H,63,73)(H,64,76)(H,65,74)(H,66,75)(H,67,72)(H,68,71)(H4,58,59,60)/t39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
BCBRXBHOKKXILO-FXRUNAACSA-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