Molecular Weight	512.64092 [g/mol]
Molecular Formula	C26H28N2O5S2
XLogP3-AA	5.2
H-Bond Donor	0
H-Bond Acceptor	6
Rotatable Bond Count	9
Exact Mass	512.143963
MonoIsotopic Mass	512.143963
Topological Polar Surface Area	85.8
Heavy Atom Count	35
Formal Charge	0
Complexity	782
Isotope Atom Count	0
Defined Atom StereoCenter Count	3
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: methyl
(2S,3R,4R)-4-(1,
3-benzothiazol-2-ylsulfanyl)-1-(benzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]
-2-oxoethyl]pyrrolidine-2-carboxylate
Canonical SMILES: CC(C)(C)OC(=O)CC1C(CN(C1C(=O)OC)C(=O)C2=CC=CC=C2)SC3=NC4=CC=CC=C4S3
Isomeric SMILES: CC(C)(C)OC(=O)C[C@H]1[C@H](CN([C@@H]1C(=O)OC)C(=O)C2=CC=CC=C2)SC3=NC4=
CC=CC=C4S3
InChI: InChI=1S/C26H28N2O5S2/c1-26(2,
3)33-21(29)14-17-20(35-25-27-18-12-8-9-13-19(18)34-25)15-28(22(17)24(31)
32-4)23(30)16-10-6-5-7-11-16/h5-13,17,20,22H,14-15H2,1-4H3/t17-,20-,
22-/m0/s1
InChIKey: RRXYRDXZEWCWBN-XJABCFGWSA-N

CID 640733   
Related Compounds:

Similar Compounds: 2 Links
Similar Conformers: 8 Links    View Conformers

Substances: 4 Links

Category: [for same structure substances]