Geometry & MOs

Info

ID:

215373

PubChem CID:

85084636

Reduced:

N5O7C18H30 (2)

Stoich.:

A5B7C18D30 (2)

Weight, g/mol:

856.41194

ΔHf, kcal/mol:

-698.31

Dipole, Da:

9.54

IP(EA), eV:

 -9.69(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[2-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-4-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)O)C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCC(=O)O)N

DOS

IR

Vibrations