Geometry & MOs

Info

ID:

320059

PubChem CID:

126658115

Reduced:

O8N9C54H69 (1)

Stoich.:

A8B9C54D69 (1)

Weight, g/mol:

885.410436

ΔHf, kcal/mol:

-280.38

Dipole, Da:

6.08

IP(EA), eV:

 -7.96(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-chloro-3-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)N2[C@H](CC[C@@H]2C3=CC4=C(C=C3)N=C(N4)[C@@H]5CCCN5C(=O)C(C6CCOCC6)NC(=O)OC)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCCN9C(=O)[C@H](C1CCOCC1)NC(=O)OC

DOS

IR

Vibrations