Geometry & MOs

Info

ID:

309641

PubChem CID:

126551726

Reduced:

N2O3H34C64 (1)

Stoich.:

A2B3C34D64 (1)

Weight, g/mol:

612.210129

ΔHf, kcal/mol:

220.81

Dipole, Da:

1.78

IP(EA), eV:

 -8.43(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E,3S)-3-[[(2S)-2-[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=C2C4=C(O3)C(=CC5=CC=CC=C54)C6=CC(=NC(=N6)C7=CC8=CC=CC=C8C9=C7OC1=CC2=CC=CC=C2C=C19)C1=CC2=CC=CC=C2C2=C1OC1=C2C2=CC=CC=C2C=C1

DOS

IR

Vibrations