Geometry & MOs

Info

ID:

221604

PubChem CID:

85285461

Reduced:

SO6N9C21H22 (1)

Stoich.:

AB6C9D21E22 (1)

Weight, g/mol:

557.342463

ΔHf, kcal/mol:

22.92

Dipole, Da:

20.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.833243

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[[2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoate

Drug info:

PubChemData

Smile

CC1=NN(C(=O)C1=NNC2=CC=C(C=C2)S(=O)(=O)NC3=CN(C=C3)C4=CC=CC=C4)C(=N)[NH3+].[N+](=O)(O)[O-]

DOS

IR

Vibrations