| CAS Number | 797035-11-1 |
| Catalog Number | AG005IM9(AGN-PC-0UF12X) |
| Chemical Name | N1-[(1S,2R)-3-(Cyclopropylamino)-2-hydroxy-1-(phenylmethyl)propyl]-5-[methyl(methylsulfonyl)amino]-N3-[(1R)-1-phenylethyl]-1,3-benzenedicarboxamide |
| IUPAC Name | 3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide |
| InChI | InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21?,28-,29+/m0/s1 |
| InChI Key | VPNIQGRFZCTBEZ-BQTLCQCVSA-N |
| MDL Number | MFCD09037559 |
| Molecular Formula | C31H38N4O5S |
| Molecular Weight | 578.7222 |
| SMILES | C(N[C@@H](CC1=CC=CC=C1)[C@@H](CNC2CC2)O)(=O)C3=CC(C(N[C@H](C)C4=CC=CC=C4)=O)=CC(N(S(C)(=O)=O)C)=C3 |
| Synonyms | 797035-11-1,
beta-Secretase Inhibitor IV,
CTK8E9661,
DTXSID20849574,
RT-011850,
N~1~-[(2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[(methanesulfonyl)(methyl)amino]-N~3~-(1-phenylethyl)benzene-1,3-dicarboxamide,
?-Secretase Inhibitor IV,
|A-Secretase Inhibitor IV,
1,3-Benzenedicarboxamide, N1-[(1S,2R)-3-(cyclopropylamino)-2-hydroxy-1-(phenylmethyl)propyl]-5-[methyl(methylsulfonyl)amino]-N3-[(1R)-1-phenylethyl]-,
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| Complexity | 956 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 578.256g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 578.728g/mol |
| Monoisotopic Mass | 578.256g/mol |
| Rotatable Bond Count | 13 |
| Topological Polar Surface Area | 136A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number