General Information of the Compound
| Compound ID |
CP0574187
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C79H121N19O26
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| Molecular Weight |
1752.944
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C79H121N19O26/c1-13-39(10)63(83)78(123)97-52(29-42-14-18-44(99)19-15-42)70(115)85-41(12)67(112)90-49(26-35(2)3)73(118)91-50(27-36(4)5)72(117)88-47(23-25-61(106)107)69(114)94-54(32-58(81)102)71(116)86-40(11)66(111)87-46(22-24-60(104)105)68(113)96-56(34-62(108)109)76(121)93-53(30-43-16-20-45(100)21-17-43)74(119)95-55(33-59(82)103)75(120)92-51(28-37(6)7)77(122)98-64(38(8)9)79(124)89-48(65(84)110)31-57(80)101/h14-21,35-41,46-56,63-64,99-100H,13,22-34,83H2,1-12H3,(H2,80,101)(H2,81,102)(H2,82,103)(H2,84,110)(H,85,115)(H,86,116)(H,87,111)(H,88,117)(H,89,124)(H,90,112)(H,91,118)(H,92,120)(H,93,121)(H,94,114)(H,95,119)(H,96,113)(H,97,123)(H,98,122)(H,104,105)(H,106,107)(H,108,109)/t39-,40-,41-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,63-,64-/m0/s1
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| InChIKey |
VHFWKAPCXXLFJO-VEJDFCRYSA-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