Geometry & MOs

Info

ID:

320078

PubChem CID:

126658147

Reduced:

FO6N9C46H56 (1)

Stoich.:

AB6C9D46E56 (1)

Weight, g/mol:

1082.591737

ΔHf, kcal/mol:

-229.37

Dipole, Da:

8.89

IP(EA), eV:

 -8.92(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)[C@H]4CC[C@@H](N4C5=CC=C(C=C5)F)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CCCN8C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations