General Information of the Compound
| Compound ID |
CP0745035
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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)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[3-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-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 |
C82H114N20O18S2
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| Molecular Weight |
1732.07
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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](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
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| InChI |
InChI=1S/C82H114N20O18S2/c1-45(2)70(102-79(117)63(38-51-41-89-56-22-11-9-20-54(51)56)100-78(116)64(39-69(107)108)96-72(110)46(3)91-80(118)65(43-121)92-47(4)103)82(120)101-66(44-122)81(119)98-61(36-49-26-28-52(104)29-27-49)76(114)99-62(37-50-40-88-55-21-10-8-19-53(50)55)77(115)95-59(25-16-33-85)74(112)94-58(24-13-15-32-84)75(113)97-60(35-48-17-6-5-7-18-48)73(111)90-42-68(106)87-34-30-67(105)93-57(71(86)109)23-12-14-31-83/h5-11,17-22,26-29,40-41,45-46,57-66,70,88-89,104,121-122H,12-16,23-25,30-39,42-44,83-85H2,1-4H3,(H2,86,109)(H,87,106)(H,90,111)(H,91,118)(H,92,103)(H,93,105)(H,94,112)(H,95,115)(H,96,110)(H,97,113)(H,98,119)(H,99,114)(H,100,116)(H,101,120)(H,102,117)(H,107,108)/t46-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,70-/m0/s1
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| InChIKey |
CRUQFYJSGDKZCA-BFCSSASTSA-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