Geometry & MOs

Info

ID:

85156

PubChem CID:

49872113

Reduced:

N4O9C33H50 (1)

Stoich.:

A4B9C33D50 (1)

Weight, g/mol:

732.338381

ΔHf, kcal/mol:

-433.54

Dipole, Da:

4.88

IP(EA), eV:

 -9.0(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(3S,6S,8aS)-3-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]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)O[C@@H](C)OC(=O)C(C)C)C(C)C)C)O[C@@](C1=O)(C)COC

DOS

IR

Vibrations