Geometry & MOs

Info

ID:

223136

PubChem CID:

85334570

Reduced:

N12O14C61H90 (1)

Stoich.:

A12B14C61D90 (1)

Weight, g/mol:

1214.681179

ΔHf, kcal/mol:

-651.74

Dipole, Da:

9.26

IP(EA), eV:

 -8.78(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-amino-2-[[1-[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C(CC5=CC=C(C=C5)O)N

DOS

IR

Vibrations