Geometry & MOs

Info

ID:	315780
PubChem CID:	126628762
Reduced:	N2C13H20 (2)
Stoich.:	A2B13C20 (2)
Weight, g/mol:	571.279469
ΔH_f, kcal/mol:	26.98
Dipole, Da:	1.41
IP(EA), eV:	-7.91(0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(6-ethylisoquinolin-3-yl)but-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C2C=CC(=C1C)N(CCCN(C3=C(C(=C(C=C3)N(CCCN2C)C)C)C)C)C

DOS

IR

Vibrations