General Information of the Compound
| Compound ID |
CP0887737
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| Compound Name |
(R)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-15-sec-butyl-6-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9-isopropyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C40H63N13O8
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| Molecular Weight |
854.027
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(N)=O
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| InChI |
InChI=1S/C40H63N13O8/c1-6-23(4)33(38(60)50-29(18-25-19-45-21-47-25)39(61)53-16-8-10-30(53)34(41)56)52-36(58)28(17-24-11-13-26(54)14-12-24)49-37(59)32(22(2)3)51-35(57)27(48-31(55)20-44-5)9-7-15-46-40(42)43/h11-14,19,21-23,27-30,32-33,44,54H,6-10,15-18,20H2,1-5H3,(H2,41,56)(H,45,47)(H,48,55)(H,49,59)(H,50,60)(H,51,57)(H,52,58)(H4,42,43,46)/t23-,27-,28-,29-,30+,32-,33-/m0/s1
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| InChIKey |
WDJJHCAFCXYZLZ-GUUNATGRSA-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