Geometry & MOs

Info

ID:

215388

PubChem CID:

85084661

Reduced:

O10N11C41H63 (1)

Stoich.:

A10B11C41D63 (1)

Weight, g/mol:

871.440815

ΔHf, kcal/mol:

-449.65

Dipole, Da:

10.91

IP(EA), eV:

 -8.92(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C

DOS

IR

Vibrations