Geometry & MOs

Info

ID:

215563

PubChem CID:

85084911

Reduced:

N9O10C57H65 (1)

Stoich.:

A9B10C57D65 (1)

Weight, g/mol:

1036.454199

ΔHf, kcal/mol:

-276.1

Dipole, Da:

6.91

IP(EA), eV:

 -7.79(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[methyl-[2-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]acetic acid

Drug info:

PubChemData

Smile

CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)C6=CC7=C(C=C6OC)NC8=C(C(C9(C=CCN1C9C78CC1)CC)NC1=C2C(=NC=N1)N(C=N2)C1C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC

DOS

IR

Vibrations