Geometry & MOs

Info

ID:

229055

PubChem CID:

87566852

Reduced:

F4N7O8C46H53 (1)

Stoich.:

A4B7C8D46E53 (1)

Weight, g/mol:

911.420474

ΔHf, kcal/mol:

-401.28

Dipole, Da:

11.77

IP(EA), eV:

 -8.6(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-5-amino-1-[(2S)-2-[4-[[N-[[4-[(2S)-1-[(2S)-5-amino-2-[carboxy(methyl)amino]-3,3-dimethyl-5-oxopentanoyl]-4,4-difluoropyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxopentan-2-yl]-methylcarbamic acid

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)N([C@H]2CC(CN2[C@@]3(C4=CC=C(CC(C3(C)C)C(=O)N)C=C4)C(=O)NC(=O)O)(F)F)[C@H]5CC(CN5[C@@]6(C7=CC=C(CC(C6(C)C)C(=O)N)C=C7)C(=O)NC(=O)O)(F)F)C

DOS

IR

Vibrations