Geometry & MOs

Info

ID:

168671

PubChem CID:

75000223

Reduced:

Cl2N6C21H23 (1)

Stoich.:

A2B6C21D23 (1)

Weight, g/mol:

613.347549

ΔHf, kcal/mol:

152.23

Dipole, Da:

4.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750022

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[[3-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=C(C=NN1C2=NC=CC=N2)C=CCN3CCN(CC3)C4=CC(=CC=C4)Cl.[Cl-]

DOS

IR

Vibrations