Geometry & MOs

Info

ID:

150056

PubChem CID:

53789741

Reduced:

SN5O10C45H55 (1)

Stoich.:

AB5C10D45E55 (1)

Weight, g/mol:

663.309055

ΔHf, kcal/mol:

-351.53

Dipole, Da:

6.46

IP(EA), eV:

 -9.13(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(2S)-2-(tert-butylamino)-3-[4-[N'-[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]carbamimidoyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N([C@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CCCCN)C(=O)OC)C(=O)OCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations