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144141-97-9 | 12-Oxa-2,7,10-triazatridecanoic acid, 5-hydroxy-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-13-(2-pyridinyl)-, 3-pyridinylmethyl ester, (3S,5S,6S,9S)-
CAS No: 144141-97-9 Catalog No: AG001J00 MDL No:
Product Description
Catalog Number:
AG001J00
Chemical Name:
12-Oxa-2,7,10-triazatridecanoic acid, 5-hydroxy-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-13-(2-pyridinyl)-, 3-pyridinylmethyl ester, (3S,5S,6S,9S)-
CAS Number:
144141-97-9
Molecular Formula:
C37H43N5O6
Molecular Weight:
653.7672
IUPAC Name:
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
InChI:
InChI=1S/C37H43N5O6/c1-26(2)34(42-37(46)48-25-30-17-9-10-19-39-30)35(44)41-32(21-28-14-7-4-8-15-28)33(43)22-31(20-27-12-5-3-6-13-27)40-36(45)47-24-29-16-11-18-38-23-29/h3-19,23,26,31-34,43H,20-22,24-25H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)/t31-,32-,33-,34-/m0/s1
InChI Key:
SSIBMWPFXYSVEK-CUPIEXAXSA-N
SMILES:
O=C(N[C@H](C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccn1)Cc1ccccc1)O)Cc1ccccc1)OCc1cccnc1
UNII:
145DTK1W1Y
Properties
Complexity:
957
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
653.321g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
653.78g/mol
Monoisotopic Mass:
653.321g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
152A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
Literature
| Title | Journal |
|---|---|
| Quantitative structure-activity relationship of some HIV-1 protease inhibitors: a Fujita-Ban type analysis. | Journal of enzyme inhibition 20010101 |
| Potent piperazine hydroxyethylamine HIV protease inhibitors containing novel P3 ligands. | Bioorganic & medicinal chemistry letters 19981215 |
| Discovery of ritonavir, a potent inhibitor of HIV protease with high oral bioavailability and clinical efficacy. | Journal of medicinal chemistry 19980212 |
| In vivo emergence of HIV-1 variants resistant to multiple protease inhibitors. | Nature 19950406 |
| ABT-538 is a potent inhibitor of human immunodeficiency virus protease and has high oral bioavailability in humans. | Proceedings of the National Academy of Sciences of the United States of America 19950328 |
| Potency and selectivity of inhibition of human immunodeficiency virus protease by a small nonpeptide cyclic urea, DMP 323. | Antimicrobial agents and chemotherapy 19940701 |
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