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123285-50-7 | L-Prolinamide, N-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-L-alanyl-L-alanyl-N-[3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]-, (S)- (9CI)
CAS No: 123285-50-7 Catalog No: AG000KAG MDL No:
Product Description
Catalog Number:
AG000KAG
Chemical Name:
L-Prolinamide, N-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-L-alanyl-L-alanyl-N-[3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]-, (S)- (9CI)
CAS Number:
123285-50-7
Molecular Formula:
C29H38F3N5O6S
Molecular Weight:
641.7021
IUPAC Name:
1-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]propanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
InChI:
InChI=1S/C29H38F3N5O6S/c1-16(2)24(25(38)29(30,31)32)34-27(40)22-13-9-15-37(22)28(41)18(4)33-26(39)17(3)35-44(42,43)23-14-8-10-19-20(23)11-7-12-21(19)36(5)6/h7-8,10-12,14,16-18,22,24,35H,9,13,15H2,1-6H3,(H,33,39)(H,34,40)
InChI Key:
KRPOBUBNNHJTKL-UHFFFAOYSA-N
SMILES:
O=C([C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C)C
Properties
Complexity:
1180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
641.249g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
641.707g/mol
Monoisotopic Mass:
641.249g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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