Geometry & MOs

Info

ID:

44969

PubChem CID:

10506929

Reduced:

O3N5C33H39 (1)

Stoich.:

A3B5C33D39 (1)

Weight, g/mol:

553.201335

ΔHf, kcal/mol:

-46.14

Dipole, Da:

3.22

IP(EA), eV:

 -8.34(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S,4aS,7aS)-1-[(2S)-2-[(4-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

Drug info:

PubChemData

Smile

CC(=O)N(CC1=CC=C(C=C1)OC)CC(CC2=CNC3=CC=CC=C32)NC(=O)CN4CCN(CC4)C5=CC=CC=C5

DOS

IR

Vibrations