Geometry & MOs

Info

ID:

438650

PubChem CID:

135228398

Reduced:

N5O6C31H49 (2)

Stoich.:

A5B6C31D49 (2)

Weight, g/mol:

345.164833

ΔHf, kcal/mol:

-552.78

Dipole, Da:

6.8

IP(EA), eV:

 -8.63(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[[2-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropanoate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC=C)OC)OC)N(C)C(=O)CC(C)C/C=C(/[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)N)\N

DOS

IR

Vibrations