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methyl,2-[(2R,7R)-5-amino-6-cyano-8-[(3,,4-dimethylphenyl)carbamoyl]-

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摘 要: methyl,2-[(2R,7R)-5-amino-6-cyano-8-[(3,,4-dimethylphenyl)carbamoyl]-7-(3-methoxyphenyl)-3-oxo-7H-[1,,3]thiazolo[2,3-f]pyridin-2-yl]acetate,Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)C2=C3N(C(=O)C(S3)CC(=O)OC)C(=C(C2C4=CC(=CC=C4)OC)C#,N)N)C,Isomeric SMI
[Synonyms]

[Structure]
 methyl,2-[(2R,7R)-5-amino-6-cyano-8-[(3,,4-dimethylphenyl)carbamoyl]-

[ Properties Computed from Structure]
Molecular Weight518.58414 [g/mol]
Molecular FormulaC27H26N4O5S
XLogP2.8
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count4
Exact Mass518.162391
MonoIsotopic Mass518.162391
Topological Polar Surface Area135
Heavy Atom Count37
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl
2-[(2R,7R)-5-amino-6-cyano-8-[(3,
4-dimethylphenyl)carbamoyl]-7-(3-methoxyphenyl)-3-oxo-7H-[1,
3]thiazolo[2,3-f]pyridin-2-yl]acetate
Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)C2=C3N(C(=O)C(S3)CC(=O)OC)C(=C(C2C4=CC(=CC=C4)OC)C#
N)N)C
Isomeric SMILES: CC1=C(C=C(C=C1)NC(=O)C2=C3N(C(=O)[C@H](S3)CC(=O)OC)C(=C([C@H]2C4=CC(=CC=
C4)OC)C#N)N)C
InChI: InChI=1/C27H26N4O5S/c1-14-8-9-17(10-15(14)2)30-25(33)23-22(16-6-5-7-18
(11-16)35-3)19(13-28)24(29)31-26(34)20(37-27(23)31)12-21(32)36-4/h5-11,
20,22H,12,29H2,1-4H3,(H,30,33)/f/h30H

 
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