Geometry & MOs

Info

ID:

224152

PubChem CID:

85338825

Reduced:

BF3O6N7C39H47 (1)

Stoich.:

AB3C6D7E39F47 (1)

Weight, g/mol:

784.310178

ΔHf, kcal/mol:

-427.72

Dipole, Da:

5.17

IP(EA), eV:

 -8.92(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-3-ethylsulfonyl-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid

Drug info:

PubChemData

Smile

B1(OC2C3CC(C3(C)C)CC2(O1)C)C(CC)NC(=O)C4CC(C5=NC=C(C(=O)N45)NCC6=CC(=CC=C6)C(F)(F)F)(C)NC(=O)NC7=CC=CC=C7C(=O)NC

DOS

IR

Vibrations