Geometry & MOs

Info

ID:

320061

PubChem CID:

126658118

Reduced:

O6N9C56H75 (1)

Stoich.:

A6B9C56D75 (1)

Weight, g/mol:

967.568381

ΔHf, kcal/mol:

-227.81

Dipole, Da:

2.33

IP(EA), eV:

 -8.18(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C3NC4=C(N3)C=C(C=C4)C5CC[C@@H](N5C6=CC=C(C=C6)C(C)(C)C)C7=CC8=C(C=C7)N=C(N8)C9C[C@@H]1CCC[C@@H]1N9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations