Geometry & MOs

Info

ID:

80834

PubChem CID:

49846404

Reduced:

SO6N8C40H40 (1)

Stoich.:

AB6C8D40E40 (1)

Weight, g/mol:

939.537081

ΔHf, kcal/mol:

-49.14

Dipole, Da:

2.12

IP(EA), eV:

 -8.51(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

COC(=O)N[C@H](CC#C)C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=CC=C(S4)C5=CC6=C(C=C5)N=C(N6)[C@@H]7CCCN7C(=O)[C@@H](CC#C)NC(=O)OC

DOS

IR

Vibrations