General Information of the Compound
| Compound ID |
CP0902513
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| Compound Name |
(S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-6,15-bis(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 |
C40H64N16O8
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| Molecular Weight |
897.056
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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](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
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| InChI |
InChI=1S/C40H64N16O8/c1-22(2)32(55-35(61)26(51-31(58)20-46-3)7-4-14-48-39(42)43)37(63)53-28(17-23-10-12-25(57)13-11-23)36(62)52-27(8-5-15-49-40(44)45)34(60)54-29(18-24-19-47-21-50-24)38(64)56-16-6-9-30(56)33(41)59/h10-13,19,21-22,26-30,32,46,57H,4-9,14-18,20H2,1-3H3,(H2,41,59)(H,47,50)(H,51,58)(H,52,62)(H,53,63)(H,54,60)(H,55,61)(H4,42,43,48)(H4,44,45,49)/t26-,27-,28-,29-,30-,32-/m0/s1
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| InChIKey |
RSJQKOKDULPIQY-RUAREOIKSA-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