Geometry & MOs

Info

ID:

424575

PubChem CID:

135123194

Reduced:

SO4N8C34H42 (1)

Stoich.:

AB4C8D34E42 (1)

Weight, g/mol:

656.289323

ΔHf, kcal/mol:

-38.16

Dipole, Da:

4.11

IP(EA), eV:

 -8.6(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-[(1-methylimidazol-2-yl)methyl]propanamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(C2=C(O1)N=CC=C2)(O)O)CC3=C(C=CC(=C3)[C@H](CC(=O)NCC4=NC=CN4C)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations