Geometry & MOs

Info

ID:

45236

PubChem CID:

10509848

Reduced:

NO15C46H63 (1)

Stoich.:

AB15C46D63 (1)

Weight, g/mol:

887.40467

ΔHf, kcal/mol:

-616.88

Dipole, Da:

8.8

IP(EA), eV:

 -8.84(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate

Drug info:

PubChemData

Smile

CCCCC(=O)O[C@@H]1C2=C([C@H](C[C@](C2(C)C)([C@H]([C@H]3[C@](C1=O)([C@H](C[C@@H]4[C@]3(CO4)OC(=O)C)O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)[C@@H]([C@H](C=C(C)C)NC(=O)OC(C)(C)C)O)C

DOS

IR

Vibrations