Geometry & MOs

Info

ID:

309297

PubChem CID:

126542985

Reduced:

SO6N8C46H52 (1)

Stoich.:

AB6C8D46E52 (1)

Weight, g/mol:

762.385331

ΔHf, kcal/mol:

-170.32

Dipole, Da:

8.42

IP(EA), eV:

 -8.55(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C3=NC4=C(N3)C=C(C=C4)C5=CC6=C(C=C5)C7=C(S6)C=C(C=C7)C8=CN=C(N8)[C@@H]9CCCN9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations