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159878-05-4 | 3-Isoquinolinecarboxamide, 2-[(2R,3R)-3-amino-2-hydroxy-4-(phenylthio)butyl]-N-(1,1-dimethylethyl)decahydro-, (3S,4aS,8aS)-
CAS No: 159878-05-4 Catalog No: AG001RHK MDL No:
Product Description
Catalog Number:
AG001RHK
Chemical Name:
3-Isoquinolinecarboxamide, 2-[(2R,3R)-3-amino-2-hydroxy-4-(phenylthio)butyl]-N-(1,1-dimethylethyl)decahydro-, (3S,4aS,8aS)-
CAS Number:
159878-05-4
Molecular Formula:
C24H39N3O2S
Molecular Weight:
433.6504
IUPAC Name:
(3S,4aS,8aS)-2-[(2R,3R)-3-amino-2-hydroxy-4-phenylsulfanylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
InChI:
InChI=1S/C24H39N3O2S/c1-24(2,3)26-23(29)21-13-17-9-7-8-10-18(17)14-27(21)15-22(28)20(25)16-30-19-11-5-4-6-12-19/h4-6,11-12,17-18,20-22,28H,7-10,13-16,25H2,1-3H3,(H,26,29)/t17-,18+,20-,21-,22+/m0/s1
InChI Key:
FWGHKOLIXLOLBU-XRYRHKQGSA-N
SMILES:
N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)CSc1ccccc1
Properties
Complexity:
547
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
433.276g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
433.655g/mol
Monoisotopic Mass:
433.276g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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