General Information of the Compound
| Compound ID |
CP0500616
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C41H56N8O8
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| Molecular Weight |
788.947
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CNC(=O)[C@@H](N)C(C)C)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C41H56N8O8/c1-5-25(4)35(48-36(51)28(18-27-13-15-30(50)16-14-27)21-44-38(53)34(42)24(2)3)39(54)46-31(20-29-22-43-23-45-29)40(55)49-17-9-12-33(49)37(52)47-32(41(56)57)19-26-10-7-6-8-11-26/h6-8,10-11,13-16,22-25,28,31-35,50H,5,9,12,17-21,42H2,1-4H3,(H,43,45)(H,44,53)(H,46,54)(H,47,52)(H,48,51)(H,56,57)/t25-,28-,31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
IPUNAMAJBDSPMS-AHFGPNKOSA-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: PT01820, Aminopeptidase N
Protein ID: PT05116, Leucyl-cystinyl aminopeptidase