Geometry & MOs

Info

ID:

215246

PubChem CID:

85084422

Reduced:

S3O6N8C36H38 (1)

Stoich.:

A3B6C8D36E38 (1)

Weight, g/mol:

774.475209

ΔHf, kcal/mol:

-64.97

Dipole, Da:

13.66

IP(EA), eV:

 -8.99(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CCC=C(C1=CSC(=N1)NC(=O)OC(C)(C)C)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations