Geometry & MOs

Info

ID:

449687

PubChem CID:

135300657

Reduced:

N6O7C28H40 (1)

Stoich.:

A6B7C28D40 (1)

Weight, g/mol:

504.204256

ΔHf, kcal/mol:

-295.76

Dipole, Da:

3.78

IP(EA), eV:

 -8.35(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](CCCNC(=O)N)CNC1=CC=C(C=C1)COC(=O)C(C)(C)C)NC(=O)CCN2C(=O)C=CC2=O

DOS

IR

Vibrations