General Information of the Compound
| Compound ID |
CP0550860
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| Compound Name |
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-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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| Structure |
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| Formula |
C53H73N11O13
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| Molecular Weight |
1072.231
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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)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C53H73N11O13/c1-5-30(4)44(50(74)60-39(26-33-17-21-35(66)22-18-33)51(75)64-24-10-14-41(64)48(72)61-40(52(76)77)27-31-11-7-6-8-12-31)63-47(71)38(25-32-15-19-34(65)20-16-32)59-49(73)43(29(2)3)62-46(70)37(13-9-23-57-53(55)56)58-45(69)36(54)28-42(67)68/h6-8,11-12,15-22,29-30,36-41,43-44,65-66H,5,9-10,13-14,23-28,54H2,1-4H3,(H,58,69)(H,59,73)(H,60,74)(H,61,72)(H,62,70)(H,63,71)(H,67,68)(H,76,77)(H4,55,56,57)/t30-,36-,37-,38-,39-,40-,41-,43-,44-/m0/s1
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| InChIKey |
LBFGETHDODNFOE-RIPQPARXSA-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