Geometry & MOs

Info

ID:

178380

PubChem CID:

76319539

Reduced:

BrClN4O7C38H46 (1)

Stoich.:

ABC4D7E38F46 (1)

Weight, g/mol:

754.17689

ΔHf, kcal/mol:

-288.39

Dipole, Da:

5.21

IP(EA), eV:

 -8.68(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-N-[(1S)-1-[(3aS,5S,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]-5-[(4-bromophenyl)methyl]-1-N-(4-chlorophenyl)pyrrolidine-1,2-dicarboxamide

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)[C@H]1[C@H]([C@H]2[C@@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3)N(CCC4=CC=C(C=C4)Br)C(=O)NC5=CC=C(C=C5)Cl

DOS

IR

Vibrations