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127852-91-9 | L-Proline, 1-[(2S,3S)-3-[[(2S)-4-amino-1,4-dioxo-2-[[(phenylmethoxy)carbonyl]amino]butyl]amino]-2-hydroxy-4-phenylbutyl]-, 1,1-dimethylethyl ester
CAS No: 127852-91-9 Catalog No: AG000XGT MDL No:
Product Description
Catalog Number:
AG000XGT
Chemical Name:
L-Proline, 1-[(2S,3S)-3-[[(2S)-4-amino-1,4-dioxo-2-[[(phenylmethoxy)carbonyl]amino]butyl]amino]-2-hydroxy-4-phenylbutyl]-, 1,1-dimethylethyl ester
CAS Number:
127852-91-9
Molecular Formula:
C31H42N4O7
Molecular Weight:
582.6878
IUPAC Name:
tert-butyl (2S)-1-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate
InChI:
InChI=1S/C31H42N4O7/c1-31(2,3)42-29(39)25-15-10-16-35(25)19-26(36)23(17-21-11-6-4-7-12-21)33-28(38)24(18-27(32)37)34-30(40)41-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,36H,10,15-20H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)/t23-,24-,25-,26-/m0/s1
InChI Key:
UYYUHWSVKOGLPA-CQJMVLFOSA-N
SMILES:
NC(=O)C[C@@H](C(=O)N[C@H]([C@H](CN1CCC[C@H]1C(=O)OC(C)(C)C)O)Cc1ccccc1)NC(=O)OCc1ccccc1
Properties
Complexity:
896
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
582.305g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
582.698g/mol
Monoisotopic Mass:
582.305g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
160A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Intriguing structure-activity relations underlie the potent inhibition of HIV protease by norstatine-based peptides. | Journal of medicinal chemistry 19920403 |
| Novel binding mode of highly potent HIV-proteinase inhibitors incorporating the (R)-hydroxyethylamine isostere. | Journal of medicinal chemistry 19911101 |
| Effect of hydroxyl group configuration in hydroxyethylamine dipeptide isosteres on HIV protease inhibition. Evidence for multiple binding modes. | Journal of medicinal chemistry 19910301 |
| Rational design of peptide-based HIV proteinase inhibitors. | Science (New York, N.Y.) 19900420 |
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