General Information of the Compound
| Compound ID |
CP0902514
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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-3-nitrobenzyl)-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 |
C43H66N14O12
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| Molecular Weight |
971.087
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)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/C43H66N14O12/c1-7-23(4)35(40(64)53-29(18-26-19-47-21-49-26)41(65)56-15-9-11-30(56)38(62)50-24(5)42(66)67)55-37(61)28(16-25-12-13-32(58)31(17-25)57(68)69)52-39(63)34(22(2)3)54-36(60)27(51-33(59)20-46-6)10-8-14-48-43(44)45/h12-13,17,19,21-24,27-30,34-35,46,58H,7-11,14-16,18,20H2,1-6H3,(H,47,49)(H,50,62)(H,51,59)(H,52,63)(H,53,64)(H,54,60)(H,55,61)(H,66,67)(H4,44,45,48)/t23-,24+,27-,28-,29-,30-,34-,35-/m0/s1
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| InChIKey |
FFPRVNMTGHCFHI-WKIBDEHUSA-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