Geometry & MOs

Info

ID:

299587

PubChem CID:

117688057

Reduced:

O6N8C43H50 (1)

Stoich.:

A6B8C43D50 (1)

Weight, g/mol:

659.220298

ΔHf, kcal/mol:

-133.96

Dipole, Da:

4.29

IP(EA), eV:

 -8.59(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[1-phenylmethoxycarbonyloxy-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1[C@@H](C[C@@H]2C1C2)C3=NC=C(N3)C4=CC=C(C=C4)/C=C/C5=CC=C(C=C5)C6=CN=C(N6)C7CC8CC8N7C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)O

DOS

IR

Vibrations