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127749-95-5 | Carbamic acid, [3-amino-1-[[[3-[2-[[(1,1-dimethylethyl)amino]carbonyl]-1-pyrrolidinyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-3-oxopropyl]-, phenylmethyl ester, [2S-[1[1R*(R*),2S*],2R*]]- (9CI)
CAS No: 127749-95-5 Catalog No: AG000XDP MDL No:
Product Description
Catalog Number:
AG000XDP
Chemical Name:
Carbamic acid, [3-amino-1-[[[3-[2-[[(1,1-dimethylethyl)amino]carbonyl]-1-pyrrolidinyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-3-oxopropyl]-, phenylmethyl ester, [2S-[1[1R*(R*),2S*],2R*]]- (9CI)
CAS Number:
127749-95-5
IUPAC Name:
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
InChI:
InChI=1S/C31H43N5O6/c1-31(2,3)35-29(40)25-15-10-16-36(25)19-26(37)23(17-21-11-6-4-7-12-21)33-28(39)24(18-27(32)38)34-30(41)42-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,37H,10,15-20H2,1-3H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,40)/t23-,24-,25-,26+/m0/s1
InChI Key:
AYCYZZNXUWCCBA-ASDGIDEWSA-N
Properties
Complexity:
897
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
581.321g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
581.714g/mol
Monoisotopic Mass:
581.321g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
163A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Intriguing structure-activity relations underlie the potent inhibition of HIV protease by norstatine-based peptides. | Journal of medicinal chemistry 19920403 |
| Rational design of peptide-based HIV proteinase inhibitors. | Science (New York, N.Y.) 19900420 |
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