LU 005i - CAS 1620107-33-6
Catalog: |
BB060472 |
Product Name: |
LU 005i |
CAS: |
1620107-33-6 |
Synonyms: |
(S)-N-((S)-3-Cyclohexyl-1-((R)-2-methyloxiran-2-yl)-1-oxopropan-2-yl)-3-(4-methoxyphenyl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide; LU 005i |
IUPAC Name: | (2S)-N-[(2S)-3-cyclohexyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide |
Description: | LU 005i is a useful research chemical compound used in the preparation of β1i or β5i specific inhibitors of human immunoproteasomes. |
Molecular Weight: | 586.7 |
Molecular Formula: | C31H46N4O7 |
Canonical SMILES: | CC(C(=O)NC(CC1=CC=C(C=C1)OC)C(=O)NC(CC2CCCCC2)C(=O)C3(CO3)C)NC(=O)CN4CCOCC4 |
InChI: | InChI=1S/C31H46N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h9-12,21-22,25-26H,4-8,13-20H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)/t21-,25-,26-,31+/m0/s1 |
InChI Key: | UHNYITHLNFUAIN-VTNASVEKSA-N |
References: | De Bruin, G., et al. J. Med. Chem. 57, 14, 6197-209, (2014). |
Complexity: | 928 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 4 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 586.33664982 |
Formal Charge: | 0 |
Heavy Atom Count: | 42 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 586.33664982 |
Rotatable Bond Count: | 14 |
Topological Polar Surface Area: | 139Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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