Geometry & MOs

Info

ID:

423835

PubChem CID:

135120405

Reduced:

SO5N8C36H48 (1)

Stoich.:

AB5C8D36E48 (1)

Weight, g/mol:

655.348218

ΔHf, kcal/mol:

-147.44

Dipole, Da:

3.56

IP(EA), eV:

 -8.94(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,7S,10R)-17-(6-aminopyridine-2-carbonyl)-4-benzyl-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

CCC1=CN=C(C=C1)CN2CCN(C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C3=CSC(=N3)[C@@H](NC(=O)C2)CC4=CC=CC=C4)C)C(C)C)C)C

DOS

IR

Vibrations