General Information of the Compound
| Compound ID |
CP0897054
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| Compound Name |
(S)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-6-(3-guanidinopropyl)-12,15-bis(4-hydroxybenzyl)-9-isopropyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamido)propanoic acid
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| Structure |
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| Formula |
C46H65N13O11
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| Molecular Weight |
976.106
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| Canonical SMILES |
CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
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| InChI |
InChI=1S/C46H65N13O11/c1-25(2)38(58-39(63)32(54-37(62)23-49-4)7-5-17-51-46(47)48)43(67)56-34(20-28-11-15-31(61)16-12-28)40(64)55-33(19-27-9-13-30(60)14-10-27)41(65)57-35(21-29-22-50-24-52-29)44(68)59-18-6-8-36(59)42(66)53-26(3)45(69)70/h9-16,22,24-26,32-36,38,49,60-61H,5-8,17-21,23H2,1-4H3,(H,50,52)(H,53,66)(H,54,62)(H,55,64)(H,56,67)(H,57,65)(H,58,63)(H,69,70)(H4,47,48,51)/t26-,32-,33-,34-,35-,36-,38-/m0/s1
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| InChIKey |
LGCFXVVGGHLWMO-RJMZHZDQSA-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: PT01197, Type-1 angiotensin II receptor
Protein ID: PT04214, Type-1 angiotensin II receptor A