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2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]ethyl]-1,,3-thiazol-4-yl]-N

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摘 要: 2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]ethyl]-1,,3-thiazol-4-yl]-N-(3-bromopropyl)-1,3-thiazole-4-carboxamide,Canonical SMILES: CC(C(C(=O)NCCC1=NC(=CS1)C2=NC(=CS2)C(=O)NCCCBr)N)O,InChI: InChI=1/C16H22BrN5O3S2/c1-9(23)13(18)15(25)20-6-3-12-21-11(8
[Synonyms]

[Structure]
 2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]ethyl]-1,,3-thiazol-4-yl]-N

[ Properties Computed from Structure]
Molecular Weight476.41158 [g/mol]
Molecular FormulaC16H22BrN5O3S2
XLogP0.2
H-Bond Donor4
H-Bond Acceptor6
Rotatable Bond Count10
Tautomer Count8
Exact Mass475.034744
MonoIsotopic Mass475.034744
Topological Polar Surface Area130
Heavy Atom Count27
Formal Charge0
Complexity505
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count2
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]ethyl]-1,
3-thiazol-4-yl]-N-(3-bromopropyl)-1,3-thiazole-4-carboxamide
Canonical SMILES: CC(C(C(=O)NCCC1=NC(=CS1)C2=NC(=CS2)C(=O)NCCCBr)N)O
InChI: InChI=1/C16H22BrN5O3S2/c1-9(23)13(18)15(25)20-6-3-12-21-11(8-26-12)16-
22-10(7-27-16)14(24)19-5-2-4-17/h7-9,13,23H,2-6,18H2,1H3,(H,19,24)(H,20,
25)/f/h19-20H

 
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