Geometry & MOs

Info

ID:	141896
PubChem CID:	52948234
Reduced:	O28N53C162H253 (1)
Stoich.:	A28B53C162D253 (1)
Weight, g/mol:	341.162708
ΔH_f, kcal/mol:	-1060.88
Dipole, Da:	16.86
IP(EA), eV:	-8.17(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N,N-bis(2-hydroxyethyl)-6-naphthalen-2-yl-4-oxohex-5-enamide

Drug info:

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC7=CN=CN7)C(=O)N[C@@H](CC8=CN=CN8)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC9=CN=CN9)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)N

DOS

IR

Vibrations