General Information of the Compound
| Compound ID |
CP0430399
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| Compound Name |
(2S)-2-[[(2S)-1-[(3S)-2-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C44H56N6O8
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| Molecular Weight |
796.966
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C44H56N6O8/c1-5-27(4)38(48-39(52)33(46-41(54)37(45)26(2)3)22-29-17-19-32(51)20-18-29)43(56)50-25-31-15-10-9-14-30(31)24-36(50)42(55)49-21-11-16-35(49)40(53)47-34(44(57)58)23-28-12-7-6-8-13-28/h6-10,12-15,17-20,26-27,33-38,51H,5,11,16,21-25,45H2,1-4H3,(H,46,54)(H,47,53)(H,48,52)(H,57,58)/t27-,33-,34-,35-,36-,37-,38-/m0/s1
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| InChIKey |
HBTKHGJMLKXJGS-XZUOCMGYSA-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