General Information of the Compound
| Compound ID |
CP0564853
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| Compound Name |
(2S)-2-[[(2S)-1-[(3S)-2-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Formula |
C50H68N10O10
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| Molecular Weight |
969.154
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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](N)CCCNC(N)=N)C(C)C)C(=O)N1Cc2ccc(O)cc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C50H68N10O10/c1-5-29(4)42(58-44(64)37(23-31-15-18-34(61)19-16-31)55-46(66)41(28(2)3)57-43(63)36(51)13-9-21-54-50(52)53)48(68)60-27-32-17-20-35(62)25-33(32)26-40(60)47(67)59-22-10-14-39(59)45(65)56-38(49(69)70)24-30-11-7-6-8-12-30/h6-8,11-12,15-20,25,28-29,36-42,61-62H,5,9-10,13-14,21-24,26-27,51H2,1-4H3,(H,55,66)(H,56,65)(H,57,63)(H,58,64)(H,69,70)(H4,52,53,54)/t29-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
HCFQEEUXFTYOPJ-MUVJKTISSA-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