Geometry & MOs

Info

ID:

168825

PubChem CID:

75023739

Reduced:

O15N17C68H101 (1)

Stoich.:

A15B17C68D101 (1)

Weight, g/mol:

662.284632

ΔHf, kcal/mol:

-672.4

Dipole, Da:

14.86

IP(EA), eV:

 -8.74(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C)NC(=O)C(C(C)O)N

DOS

IR

Vibrations