Geometry & MOs

Info

ID:

45265

PubChem CID:

10510335

Reduced:

S2O11N15C47H61 (1)

Stoich.:

A2B11C15D47E61 (1)

Weight, g/mol:

1080.59493

ΔHf, kcal/mol:

-406.75

Dipole, Da:

8.29

IP(EA), eV:

 -8.77(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[benzyl-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]-N-[8-[6-[benzyl-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide

Drug info:

PubChemData

Smile

CC(=O)N[C@H]1CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N

DOS

IR

Vibrations