Geometry & MOs

Info

ID:

215674

PubChem CID:

85085064

Reduced:

SO13N14C54H84 (1)

Stoich.:

AB13C14D54E84 (1)

Weight, g/mol:

1169.518231

ΔHf, kcal/mol:

-582.85

Dipole, Da:

12.42

IP(EA), eV:

 -9.36(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[28-[(2-aminoacetyl)amino]-13-(carboxymethyl)-7,19-bis[3-(diaminomethylideneamino)propyl]-22-(1H-imidazol-5-ylmethyl)-29,29-dimethyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CCCCCCN1C(=O)CC(C1=O)SCC(C(=O)O)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N

DOS

IR

Vibrations