Geometry & MOs

Info

ID:

441575

PubChem CID:

135236369

Reduced:

SO4N6H28C29 (1)

Stoich.:

AB4C6D28E29 (1)

Weight, g/mol:

542.173625

ΔHf, kcal/mol:

-50.49

Dipole, Da:

3.68

IP(EA), eV:

 -9.42(-1.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]-2-phenylacetic acid

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=NC3=C(C(=O)N2CC4=CC=CC=C4C#N)SC=C3C(=O)NC(CC5=CC=CC=C5)C(=O)O)N

DOS

IR

Vibrations