General Information of the Compound
| Compound ID |
CP0660662
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| Compound Name |
(4S)-4-[[2-[[(2S)-2-[[(2S)-3-[4-(2-acetamidoethoxy)phenyl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C80H109N19O22S2
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| Molecular Weight |
1752.997
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| Canonical SMILES |
CC(=O)NCCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc1
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| InChI |
InChI=1S/C80H109N19O22S2/c1-39(100)63(97-68(111)50(24-27-58(81)103)90-75(118)64(79(6,7)122)88-41(3)102)74(117)94-56(35-46-38-87-49-17-13-12-16-48(46)49)71(114)89-51(25-28-59(82)104)69(112)98-65(80(8,9)123)76(119)95-54(33-42-19-22-47(23-20-42)121-31-30-86-40(2)101)70(113)92-55(34-43-18-21-44-14-10-11-15-45(44)32-43)73(116)99-78(4,5)77(120)96-52(26-29-62(107)108)67(110)93-57(37-61(84)106)72(115)91-53(66(85)109)36-60(83)105/h10-23,32,38-39,50-57,63-65,87,100,122-123H,24-31,33-37H2,1-9H3,(H2,81,103)(H2,82,104)(H2,83,105)(H2,84,106)(H2,85,109)(H,86,101)(H,88,102)(H,89,114)(H,90,118)(H,91,115)(H,92,113)(H,93,110)(H,94,117)(H,95,119)(H,96,120)(H,97,111)(H,98,112)(H,99,116)(H,107,108)/t39-,50+,51+,52+,53+,54+,55+,56+,57+,63+,64-,65-/m1/s1
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| InChIKey |
QRPGECYSOSLRSM-QZRAMVPXSA-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