General Information of the Compound
| Compound ID |
CP0909536
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| Compound Name |
(R)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-1-amino-15-sec-butyl-12-(4-hydroxybenzyl)-1-imino-9-isopropyl-7,10,13,16-tetraoxo-6-(2-(pyrrolidin-1-yl)acetamido)-2,8,11,14,17-pentaazanonadecane)pyrrolidine-2-carboxamido)propanoic acid
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| Structure |
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| Formula |
C46H71N13O10
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| Molecular Weight |
966.155
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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)CN1CCCC1)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/C46H71N13O10/c1-6-27(4)38(43(66)55-34(22-30-23-49-25-51-30)44(67)59-20-10-12-35(59)41(64)52-28(5)45(68)69)57-40(63)33(21-29-13-15-31(60)16-14-29)54-42(65)37(26(2)3)56-39(62)32(11-9-17-50-46(47)48)53-36(61)24-58-18-7-8-19-58/h13-16,23,25-28,32-35,37-38,60H,6-12,17-22,24H2,1-5H3,(H,49,51)(H,52,64)(H,53,61)(H,54,65)(H,55,66)(H,56,62)(H,57,63)(H,68,69)(H4,47,48,50)/t27-,28+,32-,33-,34-,35-,37-,38-/m0/s1
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| InChIKey |
VFQHXJXQLQBQMU-ZHAIKXSGSA-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