Geometry & MOs

Info

ID:

184931

PubChem CID:

77231684

Reduced:

SO30N35C103H179 (1)

Stoich.:

AB30C35D103E179 (1)

Weight, g/mol:

565.127656

ΔHf, kcal/mol:

-1506.44

Dipole, Da:

12.19

IP(EA), eV:

 -8.99(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-[(2R)-2-amino-2-phenylethyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5H-pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)CN

DOS

IR

Vibrations