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149859-17-6 | L-Prolinamide, N-[4-(4-morpholinylcarbonyl)benzoyl]-L-valyl-N-[3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl]- (9CI)
CAS No: 149859-17-6 Catalog No: AG001M2F MDL No:
Product Description
Catalog Number:
AG001M2F
Chemical Name:
L-Prolinamide, N-[4-(4-morpholinylcarbonyl)benzoyl]-L-valyl-N-[3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl]- (9CI)
CAS Number:
149859-17-6
Molecular Formula:
C29H37F5N4O6
Molecular Weight:
632.6193
IUPAC Name:
(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)pyrrolidine-2-carboxamide
InChI:
InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21?,22-/m0/s1
InChI Key:
XQAMVCHQGHAELT-NHNZYLEHSA-N
SMILES:
CC([C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(C(F)(F)F)(F)F)C(C)C)NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
632.263g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
632.629g/mol
Monoisotopic Mass:
632.263g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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