Geometry & MOs

Info

ID:

320060

PubChem CID:

126658116

Reduced:

ClFO6N9C46H57 (1)

Stoich.:

ABC6D9E46F57 (1)

Weight, g/mol:

969.584031

ΔHf, kcal/mol:

-252.19

Dipole, Da:

2.64

IP(EA), eV:

 -8.39(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S,3aS,6aS)-2-[5-[(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]-2,3-dihydro-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)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)[C@H]4CC[C@@H](N4C5=CC(=C(C=C5)Cl)F)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)NC(O)OC

DOS

IR

Vibrations