Geometry & MOs

Info

ID:

26320

PubChem CID:

644137

Reduced:

N4O6C19H29 (2)

Stoich.:

A4B6C19D29 (2)

Weight, g/mol:

735.443181

ΔHf, kcal/mol:

-550.65

Dipole, Da:

4.46

IP(EA), eV:

 -9.18(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,3aS,6aR)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

Drug info:

PubChemData

Smile

CCCN(C(=O)N)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC2=CC=CC=C2

DOS

IR

Vibrations