Geometry & MOs

Info

ID:

176682

PubChem CID:

76082249

Reduced:

S3O5N6C22H23 (1)

Stoich.:

A3B5C6D22E23 (1)

Weight, g/mol:

1157.55393

ΔHf, kcal/mol:

-26.66

Dipole, Da:

6.31

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.898609

Charge, e:

 0

Chem-info

IUPAC name:

1-[1-[1-[2-[2-[[2-[[2-[2-[[2-[(2-acetamidoacetyl)-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CC=[N+](C=C4)C5CC5)C(=O)O

DOS

IR

Vibrations