Geometry & MOs

Info

ID:

311938

PubChem CID:

126599418

Reduced:

SO3N5C20H21 (2)

Stoich.:

AB3C5D20E21 (2)

Weight, g/mol:

798.294151

ΔHf, kcal/mol:

-94.12

Dipole, Da:

7.3

IP(EA), eV:

 -8.75(-1.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S,3R)-3-methoxy-2-[(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamate

Drug info:

PubChemData

Smile

COC(=O)NC(C1=CC=CC=C1)C(N2CCC[C@H]2C3=NC=C(N3)C4=CN=C(S4)C5=NC=C(S5)C6=CN=C(N6)[C@@H]7CCCN7C(=O)C(C8=CC=CC=C8)NC(=O)OC)O

DOS

IR

Vibrations