Geometry & MOs

Info

ID:

322480

PubChem CID:

126670239

Reduced:

O2N3C16H17 (3)

Stoich.:

A2B3C16D17 (3)

Weight, g/mol:

864.432282

ΔHf, kcal/mol:

-45.69

Dipole, Da:

3.83

IP(EA), eV:

 -8.51(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1R)-2-[(2S)-2-[5-[(Z)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]-5-methyl-6-(4-phenylphenyl)oct-6-en-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC(=C(C=C3)C#CC#CC4=CN=C(N4)[C@@H]5CCCN5C(=O)[C@@H](C6=CC=CC=C6)NC(=O)OC)N(C)C7=CC=CC=C7)NC(=O)OC

DOS

IR

Vibrations