Geometry & MOs

Info

ID:

219854

PubChem CID:

85164965

Reduced:

ON3S3C25H26 (1)

Stoich.:

AB3C3D25E26 (1)

Weight, g/mol:

607.321728

ΔHf, kcal/mol:

46.5

Dipole, Da:

4.22

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.621952

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[[4-amino-2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate

Drug info:

PubChemData

Smile

CCN1CCSC1=CC=C2C(=O)[N+](=C(S2)C=C3N(C4=C(S3)C5=CC=CC=C5C=C4)C)CC

DOS

IR

Vibrations