Geometry & MOs

Info

ID:

161513

PubChem CID:

57391860

Reduced:

MnP2N4O14C22H32 (1)

Stoich.:

AB2C4D14E22F32 (1)

Weight, g/mol:

513.196728

ΔHf, kcal/mol:

-639.7

Dipole, Da:

7.87

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.952424

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[[(2R,4S)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-(3,4-dimethoxyphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

Drug info:

PubChemData

Smile

CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)O)C)O)CC(=O)O)CC(=O)O)COP(=O)(O)O.[Mn+2]

DOS

IR

Vibrations