Geometry & MOs

Info

ID:

160325

PubChem CID:

57309672

Reduced:

SN6O7C39H52 (1)

Stoich.:

AB6C7D39E52 (1)

Weight, g/mol:

697.347549

ΔHf, kcal/mol:

-268.08

Dipole, Da:

4.64

IP(EA), eV:

 -8.88(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-(3-methoxyphenyl)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C([C@@H](CCC3=CC=CC=C3)OS(=O)(=O)C)N(C(=O)C4=NC5=CC=CC=C5C=C4)C(=O)[C@H](CC(=O)N)N

DOS

IR

Vibrations