Geometry & MOs

Info

ID:

178379

PubChem CID:

76319538

Reduced:

N4O7C39H50 (1)

Stoich.:

A4B7C39D50 (1)

Weight, g/mol:

784.22384

ΔHf, kcal/mol:

-284.4

Dipole, Da:

5.46

IP(EA), eV:

 -8.93(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-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]-2-[2-(4-bromophenyl)ethyl-[(4-chlorophenyl)carbamoyl]amino]-4-methylpentanamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=O)N(CCC2=CC=CC=C2)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)[C@H]3[C@H]([C@H]4[C@@H](O3)OC(O4)(C)C)OCC5=CC=CC=C5

DOS

IR

Vibrations