Geometry & MOs

Info

ID:

180120

PubChem CID:

76582218

Reduced:

SN3O8C21H31 (1)

Stoich.:

AB3C8D21E31 (1)

Weight, g/mol:

834.292813

ΔHf, kcal/mol:

-345.06

Dipole, Da:

3.61

IP(EA), eV:

 -10.02(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CCCC(C(=O)C(NCC(=O)NC(C1=CC=CC=C1)C(=O)O)O)NC(=O)C(C)CS(=O)(=O)C

DOS

IR

Vibrations