CAS Registry Number®
149845-06-7
CAS Name
Saquinavir mesylate
Molecular Formula
C38H50N6O5.CH4O3S
Compound Properties
-
Melting Point (1)
241 °C (decomp)
Source(s)
- (1) Hara, Nobuhisa; Kagaku Ryoho no Ryoiki, (1998), 14(5), 831-834, CAplus
Other Names and Identifiers
InChI
InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1
InChIKey
InChIKey=IRHXGOXEBNJUSN-YOXDLBRISA-N
SMILES
C([C@H]([C@H](CC1=CC=CC=C1)NC([C@@H](NC(=O)C2=NC3=C(C=C2)C=CC=C3)CC(N)=O)=O)O)N4[C@H](C(NC(C)(C)C)=O)C[C@]5([C@@](C4)(CCCC5)[H])[H].S(C)(=O)(=O)O
Canonical SMILES
O=C(N)CC(NC(=O)C=1N=C2C=CC=CC2=CC1)C(=O)NC(CC=3C=CC=CC3)C(O)CN4CC5CCCCC5CC4C(=O)NC(C)(C)C.O=S(=O)(O)C
Other Names for this Substance
- Butanediamide, N1-[(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-, (2S)-, methanesulfonate (1:1)
- Butanediamide, N1-[3-[3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-, [3S-[2[1R*(R*),2S*],3α,4aβ,8aβ]]-, monomethanesulfonate (salt)
- Butanediamide, N1-[(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-, (2S)-, monomethanesulfonate (salt)
- Ro 31-8959/003
- Saquinavir mesylate
- Invirase
