General Information of the Compound
| Compound ID |
CP0866549
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| Compound Name |
(S)-Benzyl 2-(3-Amino-4-((S)-2-amino-4-(4-(benzyloxy)-phenyl)butanamido)benzamido)-3-(1H-indol-3-yl)propanoate
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| Structure |
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| Formula |
C42H41N5O5
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| Molecular Weight |
695.82
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| Canonical SMILES |
Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccc1NC(=O)[C@@H](N)CCc1ccc(OCc2ccccc2)cc1
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| InChI |
InChI=1S/C42H41N5O5/c43-35(21-17-28-15-19-33(20-16-28)51-26-29-9-3-1-4-10-29)41(49)46-38-22-18-31(23-36(38)44)40(48)47-39(42(50)52-27-30-11-5-2-6-12-30)24-32-25-45-37-14-8-7-13-34(32)37/h1-16,18-20,22-23,25,35,39,45H,17,21,24,26-27,43-44H2,(H,46,49)(H,47,48)/t35-,39-/m0/s1
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| InChIKey |
JJXYQZNYGWSPCB-HMIRPBQQSA-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: PT01964, Endoplasmic reticulum aminopeptidase 2
Protein ID: PT05116, Leucyl-cystinyl aminopeptidase