Geometry & MOs

Info

ID:

223115

PubChem CID:

85334527

Reduced:

O11N21C52H85 (1)

Stoich.:

A11B21C52D85 (1)

Weight, g/mol:

1179.443708

ΔHf, kcal/mol:

-443.33

Dipole, Da:

7.03

IP(EA), eV:

 -8.62(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]-methylamino]-3-naphthalen-2-ylpropanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations