Geometry & MOs

Info

ID:

215268

PubChem CID:

85084457

Reduced:

N2O11C44H54 (1)

Stoich.:

A2B11C44D54 (1)

Weight, g/mol:

786.438823

ΔHf, kcal/mol:

-422.75

Dipole, Da:

8.39

IP(EA), eV:

 -9.36(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[2-[(2-acetamido-3-hydroxypropanoyl)amino]propanoylamino]-3-cyclohexylpropanoyl]-N-[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C2C(C(C3(CCC4C(C3C(C(C2(C)C)CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)OC(=O)C)CN4C(=O)C)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations