General Information of the Compound
| Compound ID |
CP0957157
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| Compound Name |
(4S)-4-[[(2S)-6-acetamido-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-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C83H115N19O22S2
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| Molecular Weight |
1795.078
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| Canonical SMILES |
CC(=O)NCCCC[C@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)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](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C83H115N19O22S2/c1-43(103)67(100-72(115)55(26-29-62(84)107)94-78(121)68(81(5,6)125)92-46(4)106)77(120)97-60(39-51-41-90-54-19-13-12-18-53(51)54)75(118)93-56(27-30-63(85)108)73(116)101-69(82(7,8)126)79(122)98-58(37-47-21-24-52(25-22-47)124-35-34-89-45(3)105)74(117)95-59(38-48-20-23-49-16-10-11-17-50(49)36-48)76(119)102-83(9,32-14-15-33-88-44(2)104)80(123)99-57(28-31-66(111)112)71(114)96-61(40-64(86)109)70(113)91-42-65(87)110/h10-13,16-25,36,41,43,55-61,67-69,90,103,125-126H,14-15,26-35,37-40,42H2,1-9H3,(H2,84,107)(H2,85,108)(H2,86,109)(H2,87,110)(H,88,104)(H,89,105)(H,91,113)(H,92,106)(H,93,118)(H,94,121)(H,95,117)(H,96,114)(H,97,120)(H,98,122)(H,99,123)(H,100,115)(H,101,116)(H,102,119)(H,111,112)/t43-,55+,56+,57+,58+,59+,60+,61+,67+,68-,69-,83+/m1/s1
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| InChIKey |
AJCFNMZCMUXJPX-KKNIJCEQSA-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