Geometry & MOs

Info

ID:

85149

PubChem CID:

49872084

Reduced:

S2N11O13C41H59 (1)

Stoich.:

A2B11C13D41E59 (1)

Weight, g/mol:

452.190714

ΔHf, kcal/mol:

-539.06

Dipole, Da:

11.56

IP(EA), eV:

 -9.16(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-4-[4-[5-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CS)N)O

DOS

IR

Vibrations