General Information of the Compound
| Compound ID |
CP0962345
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| Compound Name |
(2S)-2-[[(2S)-2-[(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanoyl]amino]-3-phenylpropanoic acid
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| Formula |
C53H73N11O9
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| Molecular Weight |
1008.235
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| Canonical SMILES |
CCCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1Cc2[nH]c3ccccc3c2C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)[C@@H](C)CC)C1=O
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| InChI |
InChI=1S/C53H73N11O9/c1-6-8-20-43(48(68)61-41(52(72)73)27-32-15-10-9-11-16-32)64-29-42-36(35-17-12-13-19-38(35)58-42)28-40(51(64)71)60-50(70)45(31(5)7-2)63-47(67)39(26-33-21-23-34(65)24-22-33)59-49(69)44(30(3)4)62-46(66)37(54)18-14-25-57-53(55)56/h9-13,15-17,19,21-24,30-31,37,39-41,43-45,58,65H,6-8,14,18,20,25-29,54H2,1-5H3,(H,59,69)(H,60,70)(H,61,68)(H,62,66)(H,63,67)(H,72,73)(H4,55,56,57)/t31-,37-,39-,40-,41-,43-,44-,45-/m0/s1
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| InChIKey |
CUBDZABXFSKITG-RDYFUVJOSA-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