200,000+ products from a single source!

sales@angenechem.com

Home > Amines > 127627-69-4

127627-69-4

127627-69-4 | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-, [6R-[6α,7β(Z)]]-, compd. with N,N'-bis(phenylmethyl)-1,2-ethanediamine (2:1) (9CI)

CAS No: 127627-69-4 Catalog No: AG000X90 MDL No:

Product Description

Catalog Number:
AG000X90
Chemical Name:
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-, [6R-[6α,7β(Z)]]-, compd. with N,N'-bis(phenylmethyl)-1,2-ethanediamine (2:1) (9CI)
CAS Number:
127627-69-4
Molecular Formula:
C32H37N7O7S2
Molecular Weight:
695.8089
IUPAC Name:
(6S,7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N',N'-dibenzylethane-1,2-diamine
InChI:
InChI=1S/C16H17N5O7S2.C16H20N2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;17-11-12-18(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);1-10H,11-14,17H2/t10-,14-;/m0./s1
InChI Key:
LEBQYPJQEVDLTQ-LPJGFKLNSA-N
SMILES:
CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]1C(=O)N2[C@H]1SCC(=C2C(=O)O)COC(=O)C.NCCN(Cc1ccccc1)Cc1ccccc1

Properties

Complexity:
1020  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
695.22g/mol
Formal Charge:
0
Heavy Atom Count:
48  
Hydrogen Bond Acceptor Count:
14  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
695.81g/mol
Monoisotopic Mass:
695.22g/mol
Rotatable Bond Count:
14  
Topological Polar Surface Area:
256A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1  

© 2019 Angene International Limited. All rights Reserved.