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165315-18-4 | 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-, [2-(1-methylethyl)-5-thiazolyl]methyl ester, (5S,8S,10S,11S)- (9CI)
CAS No: 165315-18-4 Catalog No: AG001W2Y MDL No:
Product Description
Catalog Number:
AG001W2Y
Chemical Name:
2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-, [2-(1-methylethyl)-5-thiazolyl]methyl ester, (5S,8S,10S,11S)- (9CI)
CAS Number:
165315-18-4
Molecular Formula:
C40H54N6O5S2
Molecular Weight:
763.0240
IUPAC Name:
(2-propan-2-yl-1,3-thiazol-5-yl)methyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
InChI:
InChI=1S/C40H54N6O5S2/c1-25(2)35(45-39(49)46(7)22-31-24-52-38(43-31)27(5)6)36(48)42-30(18-28-14-10-8-11-15-28)20-34(47)33(19-29-16-12-9-13-17-29)44-40(50)51-23-32-21-41-37(53-32)26(3)4/h8-17,21,24-27,30,33-35,47H,18-20,22-23H2,1-7H3,(H,42,48)(H,44,50)(H,45,49)/t30-,33-,34-,35-/m0/s1
InChI Key:
HEZYAFMCCVEPCE-RONNFESSSA-N
SMILES:
O=C(N[C@H]([C@H](C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)N(Cc1csc(n1)C(C)C)C)Cc1ccccc1)O)Cc1ccccc1)OCc1cnc(s1)C(C)C
Properties
Complexity:
1120
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
762.36g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
763.029g/mol
Monoisotopic Mass:
762.36g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
202A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.2
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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