Geometry & MOs

Info

ID:

85197

PubChem CID:

49872312

Reduced:

N4O9C31H40 (1)

Stoich.:

A4B9C31D40 (1)

Weight, g/mol:

772.369681

ΔHf, kcal/mol:

-338.28

Dipole, Da:

5.02

IP(EA), eV:

 -8.78(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 3-[(2S)-2-[6-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate

Drug info:

PubChemData

Smile

CCC(=O)NCCN1C2=C(C=C(C(=C2)C(=O)N([C@@H]3CCCN(C3)C(=O)OCC4=C(OC(=O)O4)C)C(C)C)C)OC5(C1=O)CC5

DOS

IR

Vibrations