Geometry & MOs

Info

ID:	16016
PubChem CID:	457863
Reduced:	S2N5O7C33H41 (1)
Stoich.:	A2B5C7D33E41 (1)
Weight, g/mol:	683.244741
ΔH_f, kcal/mol:	-226.78
Dipole, Da:	5.71
IP(EA), eV:	-8.85(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1-oxo-1,3-thiazolidine-4-carboxamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C)(C)NC(=O)[C@@H]1CS(=O)CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC)NC(=O)COC3=CC=CC4=C3C=CN=C4)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C)(C)NC(=O)[C@@H]1CS(=O)CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC)NC(=O)COC3=CC=CC4=C3C=CN=C4)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):