Geometry & MOs

Info

ID:

318895

PubChem CID:

126653638

Reduced:

N7O14C58H99 (1)

Stoich.:

A7B14C58D99 (1)

Weight, g/mol:

719.366295

ΔHf, kcal/mol:

-708.93

Dipole, Da:

4.46

IP(EA), eV:

 -9.05(0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[3-[2-[6-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate

Drug info:

PubChemData

Smile

CCC(C)[C@@H]([C@H](C)CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCCCOC(=O)[C@H](C)NC(=O)CCCC(=O)OCC(OC)OC(CC)CO)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C

DOS

IR

Vibrations