Geometry & MOs

Info

ID:	47184
PubChem CID:	10530444
Reduced:	O2N5C33H39 (1)
Stoich.:	A2B5C33D39 (1)
Weight, g/mol:	540.223351
ΔH_f, kcal/mol:	-12.86
Dipole, Da:	3.62
IP(EA), eV:	-8.32(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-5-(3-cyanoanilino)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxopentanoate

Drug info:

PubChemData

Smile

CC(=O)N(CCC1=CC=CC=C1)CC(CC2=CNC3=CC=CC=C32)NC(=O)CN4CCN(CC4)C5=CC=CC=C5

DOS

IR

Vibrations