General Information of the Compound
| Compound ID |
CP0444286
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
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| Structure |
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| Formula |
C49H94N16O9
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| Molecular Weight |
1051.394
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)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)N[C@@H](CCCN=C(N)N)C(N)=O
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| InChI |
InChI=1S/C49H94N16O9/c1-9-12-19-33(58-31(8)66)41(68)60-35(21-14-11-3)44(71)64-38(28-29(4)5)46(73)62-34(20-13-10-2)43(70)61-37(24-18-27-57-49(54)55)45(72)65-39(30(6)7)47(74)63-36(22-15-16-25-50)42(69)59-32(40(51)67)23-17-26-56-48(52)53/h29-30,32-39H,9-28,50H2,1-8H3,(H2,51,67)(H,58,66)(H,59,69)(H,60,68)(H,61,70)(H,62,73)(H,63,74)(H,64,71)(H,65,72)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
UAFUECFXDWATMW-FDISYFBBSA-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