Geometry & MOs

Info

ID:	309606
PubChem CID:	126550708
Reduced:	NSC11H17 (1)
Stoich.:	ABC11D17 (1)
Weight, g/mol:	674.225779
ΔH_f, kcal/mol:	17.73
Dipole, Da:	0.33
IP(EA), eV:	-9.02(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]pent-4-enoic acid

Drug info:

PubChemData

Smile

CCCC(C)(C)C1=CSC(=N1)C=C

DOS

IR

Vibrations