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161277-27-6 | L-Lyxonamide, 2,4,5-trideoxy-4-[[3,3-dimethyl-1-oxo-2-[[(phenylmethoxy)carbonyl]amino]butyl]amino]-N-[2-methyl-1-[[(phenylmethyl)amino]carbonyl]propyl]-5-phenyl-2-[(phenylmethyl)amino]-, [1(S),4(S)]- (9CI)
CAS No: 161277-27-6 Catalog No: AG001SA4 MDL No:
Product Description
Catalog Number:
AG001SA4
Chemical Name:
L-Lyxonamide, 2,4,5-trideoxy-4-[[3,3-dimethyl-1-oxo-2-[[(phenylmethoxy)carbonyl]amino]butyl]amino]-N-[2-methyl-1-[[(phenylmethyl)amino]carbonyl]propyl]-5-phenyl-2-[(phenylmethyl)amino]-, [1(S),4(S)]- (9CI)
CAS Number:
161277-27-6
Molecular Formula:
C44H55N5O6
Molecular Weight:
749.9374
IUPAC Name:
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
InChI:
InChI=1S/C44H55N5O6/c1-30(2)36(40(51)46-28-33-22-14-8-15-23-33)48-41(52)37(45-27-32-20-12-7-13-21-32)38(50)35(26-31-18-10-6-11-19-31)47-42(53)39(44(3,4)5)49-43(54)55-29-34-24-16-9-17-25-34/h6-25,30,35-39,45,50H,26-29H2,1-5H3,(H,46,51)(H,47,53)(H,48,52)(H,49,54)/t35-,36-,37+,38+,39+/m0/s1
InChI Key:
FLCJUYJOFGNZSU-VEJIKZNJSA-N
SMILES:
O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)NCc1ccccc1)O)Cc1ccccc1)C(C)(C)C)OCc1ccccc1
Properties
Complexity:
1170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
749.415g/mol
Formal Charge:
0
Heavy Atom Count:
55
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
749.953g/mol
Monoisotopic Mass:
749.415g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
Literature
| Title | Journal |
|---|---|
| HIV proteinase inhibitors containing 2-aminobenzylstatine as a novel scissile bond replacement: biochemical and pharmacological characterization. | Antiviral research 19941201 |
| Inhibitors of HIV-1 proteinase containing 2-heterosubstituted 4-amino-3-hydroxy-5-phenylpentanoic acid: synthesis, enzyme inhibition, and antiviral activity. | Journal of medicinal chemistry 19940916 |
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