Geometry & MOs

Info

ID:

17309

PubChem CID:

492455

Reduced:

N7O12C50H67 (1)

Stoich.:

A7B12C50D67 (1)

Weight, g/mol:

957.484771

ΔHf, kcal/mol:

-513.43

Dipole, Da:

10.42

IP(EA), eV:

 -9.15(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCCC[C@@H](C(=O)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@](C)(CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CC2=CC3=CC=CC=C3C=C2

DOS

IR

Vibrations