General Information of the Compound
| Compound ID |
CP0403877
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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-amino-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]hexanamide
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| Structure |
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| Formula |
C53H94N16O9
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| Molecular Weight |
1099.438
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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](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(cc1)N=C(N)N)C(N)=O
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| InChI |
InChI=1S/C53H94N16O9/c1-28(2)23-39(61-33(11)70)47(74)66-41(25-30(5)6)49(76)68-42(26-31(7)8)50(77)67-40(24-29(3)4)48(75)63-37(16-14-22-60-52(56)57)46(73)69-43(32(9)10)51(78)64-36(15-12-13-21-54)45(72)65-38(44(55)71)27-34-17-19-35(20-18-34)62-53(58)59/h17-20,28-32,36-43H,12-16,21-27,54H2,1-11H3,(H2,55,71)(H,61,70)(H,63,75)(H,64,78)(H,65,72)(H,66,74)(H,67,77)(H,68,76)(H,69,73)(H4,56,57,60)(H4,58,59,62)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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| InChIKey |
BPXLMFFSGYIQMG-AQJXLSMYSA-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