General Information of the Compound
| Compound ID |
CP0441221
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| Compound Name |
(2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C88H128N18O19
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| Molecular Weight |
1742.099
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(O)=O
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| InChI |
InChI=1S/C88H128N18O19/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-32-76(113)98-66(87(124)125)41-42-75(112)93-43-24-23-30-64(100-83(120)70(97-55(4)108)48-58-35-39-61(110)40-36-58)81(118)104-71(49-59-51-95-63-29-22-21-28-62(59)63)84(121)105-72(50-74(89)111)85(122)106-73(53-107)86(123)103-69(47-56-26-18-17-19-27-56)79(116)96-52-77(114)99-68(45-54(2)3)82(119)101-65(31-25-44-94-88(91)92)80(117)102-67(78(90)115)46-57-33-37-60(109)38-34-57/h17-19,21-22,26-29,33-40,51,54,64-73,95,107,109-110H,5-16,20,23-25,30-32,41-50,52-53H2,1-4H3,(H2,89,111)(H2,90,115)(H,93,112)(H,96,116)(H,97,108)(H,98,113)(H,99,114)(H,100,120)(H,101,119)(H,102,117)(H,103,123)(H,104,118)(H,105,121)(H,106,122)(H,124,125)(H4,91,92,94)/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
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| InChIKey |
NLWSVGMVMYIQCO-YVZHOSTESA-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