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165315-02-6 | 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-1-[2-(4-morpholinyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S,8S,9S,11S)- (9CI)
CAS No: 165315-02-6 Catalog No: AG001W2Z MDL No:
Product Description
Catalog Number:
AG001W2Z
Chemical Name:
2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-1-[2-(4-morpholinyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S,8S,9S,11S)- (9CI)
CAS Number:
165315-02-6
Molecular Formula:
C37H46N6O7S2
Molecular Weight:
750.9271
IUPAC Name:
(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
InChI:
InChI=1S/C37H46N6O7S2/c1-25(2)33(42-37(47)49-21-29-23-51-35(39-29)43-13-15-48-16-14-43)34(45)41-31(18-27-11-7-4-8-12-27)32(44)19-28(17-26-9-5-3-6-10-26)40-36(46)50-22-30-20-38-24-52-30/h3-12,20,23-25,28,31-33,44H,13-19,21-22H2,1-2H3,(H,40,46)(H,41,45)(H,42,47)/t28-,31-,32-,33-/m0/s1
InChI Key:
QKXDEGQBWWEGAJ-XGKFQTDJSA-N
SMILES:
O=C(N[C@H](C(=O)N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)O)Cc1ccccc1)C(C)C)OCc1csc(n1)N1CCOCC1
Properties
Complexity:
1090
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
750.287g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
750.93g/mol
Monoisotopic Mass:
750.287g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
221A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
Literature
| Title | Journal |
|---|---|
| Discovery of ritonavir, a potent inhibitor of HIV protease with high oral bioavailability and clinical efficacy. | Journal of medicinal chemistry 19980212 |
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