CAS 159878-30-5 | 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[2-hydroxy-3-[[2-[(methylsulfonyl)amino]-3-(2-naphthalenylsulfinyl)-1-oxopropyl]amino]-4-phenylbutyl]-, [3S-[2[2S*,3R*(1R*)],3α,4aβ,8aβ]]- (9CI) | CAS Number 159878-30-5

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159878-30-5 | 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[2-hydroxy-3-[[2-[(methylsulfonyl)amino]-3-(2-naphthalenylsulfinyl)-1-oxopropyl]amino]-4-phenylbutyl]-, [3S-[2[2S,3R(1R*)],3α,4aβ,8aβ]]- (9CI)

CAS No: 159878-30-5 Catalog No: AG001RHJ MDL No:

Product Description

Catalog Number:

AG001RHJ

Chemical Name:

3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[2-hydroxy-3-[[2-[(methylsulfonyl)amino]-3-(2-naphthalenylsulfinyl)-1-oxopropyl]amino]-4-phenylbutyl]-, [3S-[2[2S*,3R*(1R*)],3α,4aβ,8aβ]]- (9CI)

CAS Number:

159878-30-5

Molecular Formula:

C38H52N4O6S2

Molecular Weight:

724.9727

IUPAC Name:

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-naphthalen-2-ylsulfinylpropanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

InChI:

InChI=1S/C38H52N4O6S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,47)48)25-49(46)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+,49?/m0/s1

InChI Key:

HSGWMHCBWWNMPP-SRYSGFPJSA-N

SMILES:

O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)C)CS(=O)c1ccc2c(c1)cccc2)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C

Properties

Complexity:

1260

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

724.333g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

724.976g/mol

Monoisotopic Mass:

724.333g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

173A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.9

Literature

Title	Journal
Reduction of peptide character of HIV protease inhibitors that exhibit nanomolar potency against multidrug resistant HIV-1 strains.	Journal of medicinal chemistry 20030424