General Information of the Compound
| Compound ID |
CP0869571
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| Compound Name |
(R)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-15-sec-butyl-6-(3-guanidinopropyl)-12-(4-hydroxy-2,6-dimethylbenzyl)-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 |
C45H71N13O10
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| Molecular Weight |
954.144
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)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(=O)N[C@H](C)C(=O)O
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| InChI |
InChI=1S/C45H71N13O10/c1-9-24(4)37(42(65)55-33(18-28-20-49-22-51-28)43(66)58-15-11-13-34(58)40(63)52-27(7)44(67)68)57-39(62)32(19-30-25(5)16-29(59)17-26(30)6)54-41(64)36(23(2)3)56-38(61)31(53-35(60)21-48-8)12-10-14-50-45(46)47/h16-17,20,22-24,27,31-34,36-37,48,59H,9-15,18-19,21H2,1-8H3,(H,49,51)(H,52,63)(H,53,60)(H,54,64)(H,55,65)(H,56,61)(H,57,62)(H,67,68)(H4,46,47,50)/t24-,27+,31-,32-,33-,34-,36-,37-/m0/s1
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| InChIKey |
CWFPAGTYEVURHX-YOWOAZAYSA-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