Geometry & MOs

Info

ID:

85155

PubChem CID:

49872107

Reduced:

N4O9C30H44 (1)

Stoich.:

A4B9C30D44 (1)

Weight, g/mol:

646.357779

ΔHf, kcal/mol:

-413.9

Dipole, Da:

7.49

IP(EA), eV:

 -8.94(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S)-1-(2-methylpropanoyloxy)ethyl] (3R)-3-[[(2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CCC(=O)NCCN1C2=C(C=C(C(=C2)C(=O)N([C@@H]3CCCN(C3)C(=O)OCOC(=O)OCC)C(C)C)C)OC(C1=O)(C)C

DOS

IR

Vibrations