General Information of the Compound
| Compound ID |
CP0868841
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| Compound Name |
(R)-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)-3-phenylpropanoic acid
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| Structure |
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| Formula |
C52H69N13O11
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| Molecular Weight |
1052.204
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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](Cc1ccccc1)C(=O)O)C(C)C
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| InChI |
InChI=1S/C52H69N13O11/c1-30(2)44(64-45(69)37(59-43(68)28-55-3)11-7-21-57-52(53)54)49(73)61-39(24-33-15-19-36(67)20-16-33)46(70)60-38(23-32-13-17-35(66)18-14-32)47(71)62-40(26-34-27-56-29-58-34)50(74)65-22-8-12-42(65)48(72)63-41(51(75)76)25-31-9-5-4-6-10-31/h4-6,9-10,13-20,27,29-30,37-42,44,55,66-67H,7-8,11-12,21-26,28H2,1-3H3,(H,56,58)(H,59,68)(H,60,70)(H,61,73)(H,62,71)(H,63,72)(H,64,69)(H,75,76)(H4,53,54,57)/t37-,38-,39-,40-,41+,42-,44-/m0/s1
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| InChIKey |
JPFBELCQJRROJG-HSTOOWCRSA-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