General Information of the Compound
| Compound ID |
CP0570666
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| Compound Name |
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(3S)-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Formula |
C54H73N11O13
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| Molecular Weight |
1084.242
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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)[C@@H](N)CC(O)=O)C(C)C)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C54H73N11O13/c1-5-30(4)45(52(76)65-28-34-25-36(67)20-17-33(34)26-42(65)51(75)64-22-10-14-41(64)49(73)61-40(53(77)78)24-31-11-7-6-8-12-31)63-48(72)39(23-32-15-18-35(66)19-16-32)60-50(74)44(29(2)3)62-47(71)38(13-9-21-58-54(56)57)59-46(70)37(55)27-43(68)69/h6-8,11-12,15-20,25,29-30,37-42,44-45,66-67H,5,9-10,13-14,21-24,26-28,55H2,1-4H3,(H,59,70)(H,60,74)(H,61,73)(H,62,71)(H,63,72)(H,68,69)(H,77,78)(H4,56,57,58)/t30-,37-,38-,39-,40-,41-,42-,44-,45-/m0/s1
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| InChIKey |
KTQVLXJSPUGQNB-WTWGKQGVSA-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: PT01553, Type-2 angiotensin II receptor