General Information of the Compound
| Compound ID |
CP0566786
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C106H162N20O22
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| Molecular Weight |
2068.58
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=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(N)=O
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| InChI |
InChI=1S/C106H162N20O22/c1-15-16-17-18-19-20-21-22-23-24-25-26-30-41-84(133)120-87(64(11)127)101(144)117-79(54-68-35-28-27-29-36-68)96(139)121-85(61(6)7)99(142)122-86(62(8)9)100(143)125-90(67(14)130)104(147)119-82(53-60(4)5)105(148)126-51-34-40-83(126)98(141)115-77(52-59(2)3)94(137)114-81(57-71-58-111-75-38-32-31-37-74(71)75)93(136)112-63(10)92(135)123-88(65(12)128)102(145)118-80(56-70-44-48-73(132)49-45-70)97(140)124-89(66(13)129)103(146)116-78(55-69-42-46-72(131)47-43-69)95(138)113-76(91(107)134)39-33-50-110-106(108)109/h27-29,31-32,35-38,42-49,58-67,76-83,85-90,111,127-132H,15-26,30,33-34,39-41,50-57H2,1-14H3,(H2,107,134)(H,112,136)(H,113,138)(H,114,137)(H,115,141)(H,116,146)(H,117,144)(H,118,145)(H,119,147)(H,120,133)(H,121,139)(H,122,142)(H,123,135)(H,124,140)(H,125,143)(H4,108,109,110)/t63-,64+,65+,66+,67+,76-,77-,78-,79-,80-,81-,82-,83-,85-,86-,87-,88-,89-,90-/m0/s1
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| InChIKey |
XLTHHQCEGWGQMG-ZBMANQHRSA-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