Geometry & MOs

Info

ID:

84913

PubChem CID:

49870647

Reduced:

O11N13C39H59 (1)

Stoich.:

A11B13C39D59 (1)

Weight, g/mol:

729.384997

ΔHf, kcal/mol:

-374.28

Dipole, Da:

9.01

IP(EA), eV:

 -8.52(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCN=C(N)N)N

DOS

IR

Vibrations