General Information of the Compound
| Compound ID |
CP0924357
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| Compound Name |
(2S)-5-[2-[2-[2-[2-[2-[2-[[(1S)-4-amino-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-5-amino-1-[[2-[(2S)-2-[[(1S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenyl-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methylsulfanyl-propyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]carbamoyl]pentyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]amino]-2-oxo-ethoxy]ethoxy]ethylamino]-2-oxo-ethoxy]ethoxy]ethylamino]-5-oxo-2-(tridecanoylamino)pentanoic acid
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| Formula |
C99H164N26O26S
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| Molecular Weight |
2166.624
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| Canonical SMILES |
CCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
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| InChI |
InChI=1S/C99H164N26O26S/c1-5-6-7-8-9-10-11-12-13-17-33-81(129)114-71(96(144)145)35-37-80(128)107-42-47-148-49-51-150-60-82(130)108-43-48-149-50-52-151-61-83(131)113-68(34-36-79(101)127)87(135)117-69(29-21-41-110-99(104)105)94(142)124-45-23-31-77(124)92(140)116-67(28-20-40-109-98(102)103)86(134)119-72(54-63(2)3)88(136)122-75(59-126)90(138)120-73(56-65-57-106-62-112-65)89(137)115-66(27-18-19-39-100)85(133)111-58-84(132)123-44-22-30-76(123)91(139)118-70(38-53-152-4)95(143)125-46-24-32-78(125)93(141)121-74(97(146)147)55-64-25-15-14-16-26-64/h14-16,25-26,57,62-63,66-78,126H,5-13,17-24,27-56,58-61,100H2,1-4H3,(H2,101,127)(H,106,112)(H,107,128)(H,108,130)(H,111,133)(H,113,131)(H,114,129)(H,115,137)(H,116,140)(H,117,135)(H,118,139)(H,119,134)(H,120,138)(H,121,141)(H,122,136)(H,144,145)(H,146,147)(H4,102,103,109)(H4,104,105,110)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1
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| InChIKey |
JCRIPENJFRIZAL-LTRQNCEHSA-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: PT05078, Apelin receptor
Protein ID: PT06297, Apelin receptor