General Information of the Compound
| Compound ID |
CP0387009
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| Compound Name |
4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C46H72N16O11
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| Molecular Weight |
1025.183
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C46H72N16O11/c1-25(2)22-34(42(72)58-31(7-4-20-55-45(50)51)40(70)60-33(38(47)68)23-26-9-13-28(63)14-10-26)61-41(71)32(8-5-21-56-46(52)53)59-43(73)35(24-27-11-15-29(64)16-12-27)62-39(69)30(6-3-19-54-44(48)49)57-36(65)17-18-37(66)67/h9-16,25,30-35,63-64H,3-8,17-24H2,1-2H3,(H2,47,68)(H,57,65)(H,58,72)(H,59,73)(H,60,70)(H,61,71)(H,62,69)(H,66,67)(H4,48,49,54)(H4,50,51,55)(H4,52,53,56)/t30-,31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
ZBSYUHARQMDFNT-LBBUGJAGSA-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