Geometry & MOs

Info

ID:

80833

PubChem CID:

49846403

Reduced:

O7N9C41H49 (1)

Stoich.:

A7B9C41D49 (1)

Weight, g/mol:

760.279152

ΔHf, kcal/mol:

-237.33

Dipole, Da:

5.4

IP(EA), eV:

 -8.41(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2R)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=CC=C(NC4=O)C5=CC6=C(C=C5)N=C(N6)[C@@H]7CCCN7C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations