General Information of the Compound
| Compound ID |
CP0432619
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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-methylsulfanylbutanoyl]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 |
C50H88N14O8S
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| Molecular Weight |
1045.411
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)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/C50H88N14O8S/c1-28(2)24-38(58-32(9)65)46(69)63-40(26-30(5)6)48(71)60-37(20-23-73-10)44(67)62-39(25-29(3)4)47(70)59-36(15-13-22-56-50(54)55)45(68)64-41(31(7)8)49(72)61-35(14-11-12-21-51)43(66)57-27-33-16-18-34(19-17-33)42(52)53/h16-19,28-31,35-41H,11-15,20-27,51H2,1-10H3,(H3,52,53)(H,57,66)(H,58,65)(H,59,70)(H,60,71)(H,61,72)(H,62,67)(H,63,69)(H,64,68)(H4,54,55,56)/t35-,36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
XNNXYZWOXGLGIN-IFLLZMBLSA-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