Geometry & MOs

Info

ID:

315926

PubChem CID:

126629454

Reduced:

N6O7C34H46 (1)

Stoich.:

A6B7C34D46 (1)

Weight, g/mol:

666.374098

ΔHf, kcal/mol:

-268.39

Dipole, Da:

3.83

IP(EA), eV:

 -9.28(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-1-[(2S)-2-[[(2S)-2-[[(E,2R)-2-[(1S)-1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl]-4-(2-ethylquinolin-7-yl)but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=NC2=C(C=CC(=C2)/C=C/[C@H]([C@@H]3N[C@H](C(=O)O3)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N4CCC[C@H](N4)C(=O)O)C=C1

DOS

IR

Vibrations