Geometry & MOs

Info

ID:

83412

PubChem CID:

49857562

Reduced:

N8O8C39H48 (1)

Stoich.:

A8B8C39D48 (1)

Weight, g/mol:

700.29691

ΔHf, kcal/mol:

-246.77

Dipole, Da:

5.03

IP(EA), eV:

 -9.13(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC5=C(C=C4)C(=NO5)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations