General Information of the Compound
| Compound ID |
CP0567921
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| Compound Name |
N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
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| Structure |
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| Formula |
C86H135N17O18
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| Molecular Weight |
1695.127
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C86H135N17O18/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-32-69(109)100-70(50(6)7)82(118)103-73(55(12)106)85(121)97-64(42-48(2)3)77(113)92-51(8)75(111)95-65(43-49(4)5)79(115)96-68(46-58-47-91-62-30-27-26-29-61(58)62)78(114)93-52(9)76(112)101-71(53(10)104)83(119)99-67(45-57-35-39-60(108)40-36-57)81(117)102-72(54(11)105)84(120)98-66(44-56-33-37-59(107)38-34-56)80(116)94-63(74(87)110)31-28-41-90-86(88)89/h26-27,29-30,33-40,47-55,63-68,70-73,91,104-108H,13-25,28,31-32,41-46H2,1-12H3,(H2,87,110)(H,92,113)(H,93,114)(H,94,116)(H,95,111)(H,96,115)(H,97,121)(H,98,120)(H,99,119)(H,100,109)(H,101,112)(H,102,117)(H,103,118)(H4,88,89,90)/t51-,52-,53+,54+,55+,63-,64-,65-,66-,67-,68-,70-,71-,72-,73-/m0/s1
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| InChIKey |
VLRJSIKGDVBONG-WNNRXVIOSA-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