General Information of the Compound
| Compound ID |
CP0953904
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| Compound Name |
(2S)-N-[(2R)-1-[[(2S)-3-[4-(2-acetamidoethoxy)phenyl]-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]-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]pentanediamide
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| Structure |
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| Formula |
C83H116N20O21S2
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| Molecular Weight |
1794.094
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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)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(N)=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/C83H116N20O21S2/c1-41(2)39-83(10,80(123)100-55(27-30-63(86)109)70(113)97-60(38-65(88)111)75(118)95-56(69(89)112)37-64(87)110)103-76(119)58(35-46-19-22-47-15-11-12-16-48(47)33-46)96-73(116)57(34-45-20-23-50(24-21-45)124-32-31-90-43(4)105)99-79(122)68(82(8,9)126)102-72(115)54(26-29-62(85)108)93-74(117)59(36-49-40-91-52-18-14-13-17-51(49)52)98-77(120)66(42(3)104)101-71(114)53(25-28-61(84)107)94-78(121)67(81(6,7)125)92-44(5)106/h11-24,33,40-42,53-60,66-68,91,104,125-126H,25-32,34-39H2,1-10H3,(H2,84,107)(H2,85,108)(H2,86,109)(H2,87,110)(H2,88,111)(H2,89,112)(H,90,105)(H,92,106)(H,93,117)(H,94,121)(H,95,118)(H,96,116)(H,97,113)(H,98,120)(H,99,122)(H,100,123)(H,101,114)(H,102,115)(H,103,119)/t42-,53+,54+,55+,56+,57+,58+,59+,60+,66+,67-,68-,83+/m1/s1
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| InChIKey |
QZISHTDIIIBUSR-NPTLGSNISA-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