General Information of the Compound
| Compound ID |
CP0432634
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]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 |
C54H88N14O9
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| Molecular Weight |
1077.387
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)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/C54H88N14O9/c1-30(2)25-41(65-50(74)42(26-31(3)4)66-51(75)43(27-32(5)6)67-52(76)44(62-34(9)69)28-35-17-21-38(70)22-18-35)49(73)63-40(14-12-24-60-54(58)59)48(72)68-45(33(7)8)53(77)64-39(13-10-11-23-55)47(71)61-29-36-15-19-37(20-16-36)46(56)57/h15-22,30-33,39-45,70H,10-14,23-29,55H2,1-9H3,(H3,56,57)(H,61,71)(H,62,69)(H,63,73)(H,64,77)(H,65,74)(H,66,75)(H,67,76)(H,68,72)(H4,58,59,60)/t39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
AVLMUUMFVIRNFD-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