Geometry & MOs

Info

ID:

230829

PubChem CID:

87572094

Reduced:

BrCl2O4S4N7C41H42 (1)

Stoich.:

AB2C4D4E7F41G42 (1)

Weight, g/mol:

902.480294

ΔHf, kcal/mol:

-13.7

Dipole, Da:

5.18

IP(EA), eV:

 -8.6(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)C2=CSC(=N2)N3CCN(CC3)S(=O)(=O)C4=C(C=C(C(=C4)C)Cl)Cl)C.C1CN(CCN1C2=NC(=CS2)C3=CC=CC=N3)S(=O)(=O)C4=CC=C(C=C4)Br

DOS

IR

Vibrations