Geometry & MOs

Info

ID:

160023

PubChem CID:

57304392

Reduced:

SCl4N5O11C37H42 (1)

Stoich.:

AB4C5D11E37F42 (1)

Weight, g/mol:

576.331171

ΔHf, kcal/mol:

-420.12

Dipole, Da:

8.77

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.833273

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(2R,3S)-4-[[(3R)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CC(CN1C(=O)C(C)N([C@@H](CCC2=CC=CC=C2)C(=O)OCC)C(=O)OCC(Cl)(Cl)Cl)NC(=O)C3=CC(=C(C=C3NCC4=CC=CO4)Cl)NS(=O)[O-]

DOS

IR

Vibrations