Geometry & MOs

Info

ID:	147588
PubChem CID:	53787244
Reduced:	NSC12H19 (2)
Stoich.:	ABC12D19 (2)
Weight, g/mol:	594.232579
ΔH_f, kcal/mol:	-14.35
Dipole, Da:	6.93
IP(EA), eV:	-8.23(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCCCC1=C(C(=C2C(=C1CCCC)SC=N2)C(=S)NCCCC)CCCC

DOS

IR

Vibrations