General Information of the Compound
| Compound ID |
CP0431876
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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-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
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| Structure |
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| Formula |
C51H97N17O10
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| Molecular Weight |
1108.446
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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)NCC(N)=O
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| InChI |
InChI=1S/C51H97N17O10/c1-27(2)22-36(61-32(11)69)45(74)65-38(24-29(5)6)47(76)67-39(25-30(7)8)48(77)66-37(23-28(3)4)46(75)63-35(18-15-21-59-51(56)57)44(73)68-41(31(9)10)49(78)64-34(16-12-13-19-52)43(72)62-33(17-14-20-58-50(54)55)42(71)60-26-40(53)70/h27-31,33-39,41H,12-26,52H2,1-11H3,(H2,53,70)(H,60,71)(H,61,69)(H,62,72)(H,63,75)(H,64,78)(H,65,74)(H,66,77)(H,67,76)(H,68,73)(H4,54,55,58)(H4,56,57,59)/t33-,34-,35-,36-,37-,38-,39-,41-/m0/s1
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| InChIKey |
UXHRTTKURFWXBR-YEFFYANISA-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