Geometry & MOs

Info

ID:

53714

PubChem CID:

14717794

Reduced:

O13N17C55H75 (1)

Stoich.:

A13B17C55D75 (1)

Weight, g/mol:

710.309784

ΔHf, kcal/mol:

-505.83

Dipole, Da:

11.6

IP(EA), eV:

 -8.71(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-[[2-[[2-(2,2-dimethylpropoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N[C@H](CCCN=C(N)N)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6

DOS

IR

Vibrations