Geometry & MOs

Info

ID:

191298

PubChem CID:

78127098

Reduced:

SO29N34C119H174 (1)

Stoich.:

AB29C34D119E174 (1)

Weight, g/mol:

500.231122

ΔHf, kcal/mol:

-1217.33

Dipole, Da:

9.46

IP(EA), eV:

 -8.34(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 5-phenyl-4-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pent-2-enoate

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CC)C(=O)NCC(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NCC(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCNC(=O)C6C(CC=N6)C)C(=O)O)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C8CCCN8C(=O)C(CC9=CC=CC=C9)NC(=O)C(CS)N

DOS

IR

Vibrations