Geometry & MOs

Info

ID:

392563

PubChem CID:

135017173

Reduced:

SN3O6C15H28 (1)

Stoich.:

AB3C6D15E28 (1)

Weight, g/mol:

642.198913

ΔHf, kcal/mol:

-287.69

Dipole, Da:

6.79

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755676

Charge, e:

 2

Chem-info

IUPAC name:

[(1S)-4-[[(2R)-3-[[(2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-2-methyl-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-2-methyl-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]azanium

Drug info:

PubChemData

Smile

C[C@](CSC(C)(C)C)(C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]

DOS

IR

Vibrations