General Information of the Compound
| Compound ID |
CP0398556
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| Compound Name |
(3S)-4-amino-3-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C92H142N18O21
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| Molecular Weight |
1836.253
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(N)=O
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| InChI |
InChI=1S/C92H142N18O21/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-33-73(116)106-75(53(6)7)87(127)109-78(57(11)113)90(130)105-71(45-52(4)5)91(131)110-43-28-32-72(110)86(126)102-67(44-51(2)3)83(123)101-70(48-60-50-97-64-30-26-25-29-63(60)64)82(122)98-54(8)80(120)107-76(55(9)111)88(128)104-69(47-59-36-40-62(115)41-37-59)85(125)108-77(56(10)112)89(129)103-68(46-58-34-38-61(114)39-35-58)84(124)99-65(31-27-42-96-92(94)95)81(121)100-66(79(93)119)49-74(117)118/h25-26,29-30,34-41,50-57,65-72,75-78,97,111-115H,12-24,27-28,31-33,42-49H2,1-11H3,(H2,93,119)(H,98,122)(H,99,124)(H,100,121)(H,101,123)(H,102,126)(H,103,129)(H,104,128)(H,105,130)(H,106,116)(H,107,120)(H,108,125)(H,109,127)(H,117,118)(H4,94,95,96)/t54-,55+,56+,57+,65-,66-,67-,68-,69-,70-,71-,72-,75-,76-,77-,78-/m0/s1
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| InChIKey |
VVFRLDTXTXATET-GHRIWGSUSA-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