Geometry & MOs

Info

ID:	188884
PubChem CID:	77779405
Reduced:	SN2O4H20C22 (1)
Stoich.:	AB2C4D20E22 (1)
Weight, g/mol:	547.279469
ΔH_f, kcal/mol:	-43.0
Dipole, Da:	12.58
IP(EA), eV:	-9.07(-2.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-3-(4-tert-butylphenyl)propanoic acid

Drug info:

PubChemData

Smile

COC1=C(C(=C2CC2)C=C3C1=NC=C(C3=O)C(=O)O)C4=CSC5=C4C(CCC5)N

DOS

IR

Vibrations