Geometry & MOs

Info

ID:

309653

PubChem CID:

126552050

Reduced:

N2C59H68 (1)

Stoich.:

A2B59C68 (1)

Weight, g/mol:

714.257079

ΔHf, kcal/mol:

100.41

Dipole, Da:

1.48

IP(EA), eV:

 -7.53(-0.28)

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]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid

Drug info:

PubChemData

Smile

CCCCCCCCC1(C2=C(C=CC(=C2)N(C3=CC=C(C=C3)C)C4=CC5=C(CC5)C=C4)C6=C1C=C(C=C6)N(C7=CC=C(C=C7)C)C8=CC=CC9=C8CC9)CCCCCCCC

DOS

IR

Vibrations