General Information of the Compound
| Compound ID |
CP0451081
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| Compound Name |
(4S)-4-[[(2S)-2-[[(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-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoic acid
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| Structure |
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| Formula |
C54H101N17O12
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| Molecular Weight |
1180.509
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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)N[C@@H](CCC(O)=O)C(N)=O
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| InChI |
InChI=1S/C54H101N17O12/c1-28(2)24-38(63-33(11)72)48(79)68-40(26-30(5)6)50(81)70-41(27-31(7)8)51(82)69-39(25-29(3)4)49(80)66-37(18-15-23-62-54(59)60)47(78)71-43(32(9)10)52(83)67-35(16-12-13-21-55)46(77)65-36(17-14-22-61-53(57)58)45(76)64-34(44(56)75)19-20-42(73)74/h28-32,34-41,43H,12-27,55H2,1-11H3,(H2,56,75)(H,63,72)(H,64,76)(H,65,77)(H,66,80)(H,67,83)(H,68,79)(H,69,82)(H,70,81)(H,71,78)(H,73,74)(H4,57,58,61)(H4,59,60,62)/t34-,35-,36-,37-,38-,39-,40-,41-,43-/m0/s1
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| InChIKey |
BDAIRLBHLMQFGW-NOCWAKEYSA-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