Geometry & MOs

Info

ID:

85177

PubChem CID:

49872211

Reduced:

N4O8C33H48 (1)

Stoich.:

A4B8C33D48 (1)

Weight, g/mol:

732.338381

ΔHf, kcal/mol:

-364.34

Dipole, Da:

6.97

IP(EA), eV:

 -8.8(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(3S,6S,8aS)-3-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate

Drug info:

PubChemData

Smile

CCC(=O)NCCN1C2=C(C=C(C(=C2)C(=O)N([C@@H]3CCCN(C3)C(=O)OC(C)OC(=O)CC4CC4)C(C)C)C)OC(C1=O)(C)C

DOS

IR

Vibrations