General Information of the Compound
| Compound ID |
CP0699796
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C84H112N20O20S2
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| Molecular Weight |
1786.074
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)(C)S)C(C)C
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| InChI |
InChI=1S/C84H112N20O20S2/c1-44(2)69(102-78(118)62(34-51-38-90-57-22-14-12-20-55(51)57)98-77(117)64(36-68(110)111)96-73(113)45(3)93-80(120)65(42-125)94-47(5)106)81(121)104-71(84(6,7)126)83(123)101-60(32-49-24-26-53(107)27-25-49)75(115)97-61(33-50-37-89-56-21-13-11-19-54(50)56)76(116)99-63(35-52-39-87-43-92-52)79(119)103-70(46(4)105)82(122)100-59(31-48-17-9-8-10-18-48)74(114)91-40-66(108)88-29-30-124-41-67(109)95-58(72(86)112)23-15-16-28-85/h8-14,17-22,24-27,37-39,43-46,58-65,69-71,89-90,105,107,125-126H,15-16,23,28-36,40-42,85H2,1-7H3,(H2,86,112)(H,87,92)(H,88,108)(H,91,114)(H,93,120)(H,94,106)(H,95,109)(H,96,113)(H,97,115)(H,98,117)(H,99,116)(H,100,122)(H,101,123)(H,102,118)(H,103,119)(H,104,121)(H,110,111)/t45-,46+,58+,59-,60-,61-,62-,63-,64-,65-,69-,70-,71+/m0/s1
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| InChIKey |
SIJXEUJLZYJXSB-RDTUIISUSA-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