Geometry & MOs

Info

ID:	433692
PubChem CID:	135173832
Reduced:	SN4O4C29H32 (1)
Stoich.:	AB4C4D29E32 (1)
Weight, g/mol:	558.175933
ΔH_f, kcal/mol:	-90.75
Dipole, Da:	8.2
IP(EA), eV:	-9.02(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-1-[(2R)-2-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-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

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3CC(=O)CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4O

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

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3CC(=O)CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):