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2097381-86-5 | (2S,4S)-1-((S)-2-(1-cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS No: 2097381-86-5 Catalog No: AG01ENJH MDL No:
Product Description
Catalog Number:
AG01ENJH
Chemical Name:
(2S,4S)-1-((S)-2-(1-cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS Number:
2097381-86-5
Molecular Formula:
C27H33N5O4S
Molecular Weight:
523.6470
IUPAC Name:
(2S,4S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
InChI:
InChI=1S/C27H33N5O4S/c1-16-21(37-15-30-16)18-7-5-17(6-8-18)12-29-23(34)20-11-19(33)13-32(20)24(35)22(26(2,3)4)31-25(36)27(14-28)9-10-27/h5-8,15,19-20,22,33H,9-13H2,1-4H3,(H,29,34)(H,31,36)/t19-,20-,22+/m0/s1
InChI Key:
NDVQUNZCNAMROD-JAXLGGSGSA-N
SMILES:
O[C@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)C1(CC1)C#N)C(=O)NCc1ccc(cc1)c1scnc1C
Properties
Complexity:
931
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
523.225g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
523.652g/mol
Monoisotopic Mass:
523.225g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
164A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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