Geometry & MOs

Info

ID:	219293
PubChem CID:	85098514
Reduced:	S3O6N7H31C33 (1)
Stoich.:	A3B6C7D31E33 (1)
Weight, g/mol:	717.420045
ΔH_f, kcal/mol:	-19.56
Dipole, Da:	6.56
IP(EA), eV:	-9.01(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]-phenylmethoxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate

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

C1CCC(C1)ON=C(C2=CSC(=N2)N)C(=O)NC3C4COC(=C(N4C3=O)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6)CSC7=NN=CS7

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

C1CCC(C1)ON=C(C2=CSC(=N2)N)C(=O)NC3C4COC(=C(N4C3=O)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6)CSC7=NN=CS7

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):