Geometry & MOs

Info

ID:

223093

PubChem CID:

85334501

Reduced:

O15N16C50H92 (1)

Stoich.:

A15B16C50D92 (1)

Weight, g/mol:

1156.380994

ΔHf, kcal/mol:

-759.47

Dipole, Da:

2.11

IP(EA), eV:

 -9.49(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-carboxypropanoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)CN

DOS

IR

Vibrations