Geometry & MOs

Info

ID:

223120

PubChem CID:

85334534

Reduced:

N2S6O18C43H49 (1)

Stoich.:

A2B6C18D43E49 (1)

Weight, g/mol:

1182.407008

ΔHf, kcal/mol:

-642.62

Dipole, Da:

4.15

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.659142

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1(C(=[N+](C2=C1C3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)CCCCS(=O)(=O)O)C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)O)C=CC6=CC(=CC(=C65)S(=O)(=O)O)S(=O)(=O)O)(C)C)C

DOS

IR

Vibrations