General Information of the Compound
| Compound ID |
CP0957394
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| Compound Name |
(2S)-5-[[(5S)-5-amino-6-[[(1R)-2-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-benzyl-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methylsulfanyl-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-6-oxo-hexyl]amino]-2-(hexadecanoylamino)-5-oxo-pentanoic acid
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| Formula |
C85H140N20O17S2
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| Molecular Weight |
1778.312
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C)C(=O)O
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| InChI |
InChI=1S/C85H140N20O17S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-36-70(108)94-60(84(121)122)37-38-69(107)91-40-24-23-31-57(86)73(110)101-65(51-123)78(115)96-59(39-45-124-6)81(118)104-43-27-34-67(104)79(116)98-61(46-53(2)3)75(112)97-62(48-56-49-90-52-93-56)76(113)100-64(50-106)77(114)95-58(32-25-41-92-85(88)89)74(111)102-71(54(4)5)83(120)105-44-28-35-68(105)80(117)99-63(47-55-29-20-19-21-30-55)82(119)103-42-26-33-66(103)72(87)109/h19-21,29-30,49,52-54,57-68,71,106,123H,7-18,22-28,31-48,50-51,86H2,1-6H3,(H2,87,109)(H,90,93)(H,91,107)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,98,116)(H,99,117)(H,100,113)(H,101,110)(H,102,111)(H,121,122)(H4,88,89,92)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,71-/m0/s1
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| InChIKey |
JVAVMIPZUFMLLO-HHLRJLMWSA-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
Protein ID: PT06297, Apelin receptor
Protein ID: PT05078, Apelin receptor