Geometry & MOs

Info

ID:

315863

PubChem CID:

126629139

Reduced:

Cl4N5O6C33H43 (1)

Stoich.:

A4B5C6D33E43 (1)

Weight, g/mol:

683.353028

ΔHf, kcal/mol:

-273.73

Dipole, Da:

2.0

IP(EA), eV:

 -9.19(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1N=C(C=C2Cl)[C@@H](C)O)/C=C/C(C)(C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C(=O)N3CCC[C@H](N3)C(=O)OCC(Cl)(Cl)Cl

DOS

IR

Vibrations