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178048-33-4 | 2-Oxa-5,8,14-triazapentadecan-15-oic acid, 12-hydroxy-7-(1-methylethyl)-6,9-dioxo-13-(phenylmethyl)-10-[(3,4,5-trimethoxyphenyl)methyl]-, 1,1-dimethylethyl ester, [7S-(7R*,10S*,12R*,13R*)]- (9CI)
CAS No: 178048-33-4 Catalog No: AG0025QH MDL No:
Product Description
Catalog Number:
AG0025QH
Chemical Name:
2-Oxa-5,8,14-triazapentadecan-15-oic acid, 12-hydroxy-7-(1-methylethyl)-6,9-dioxo-13-(phenylmethyl)-10-[(3,4,5-trimethoxyphenyl)methyl]-, 1,1-dimethylethyl ester, [7S-(7R*,10S*,12R*,13R*)]- (9CI)
CAS Number:
178048-33-4
Molecular Formula:
C35H52N3O9-
Molecular Weight:
658.8021
IUPAC Name:
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate
InChI:
InChI=1S/C35H53N3O9/c1-22(2)30(33(41)36-15-16-43-6)38-32(40)25(17-24-19-28(44-7)31(46-9)29(20-24)45-8)21-27(39)26(18-23-13-11-10-12-14-23)37-34(42)47-35(3,4)5/h10-14,19-20,22,25-27,30,39H,15-18,21H2,1-9H3,(H,36,41)(H,37,42)(H,38,40)/t25-,26+,27+,30+/m1/s1
InChI Key:
BQXKPLXLMDOCBL-VEAWFHDZSA-N
SMILES:
COCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1cc(OC)c(c(c1)OC)OC)C[C@@H]([C@@H](N(C(C)(C)C)C(=O)[O-])Cc1ccccc1)O
Properties
Complexity:
924
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
659.378g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
659.821g/mol
Monoisotopic Mass:
659.378g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
154A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
Literature
| Title | Journal |
|---|---|
| Synthesis of potent and orally active HIV-protease inhibitors. | Archiv der Pharmazie 19960601 |
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