Geometry & MOs

Info

ID:

215435

PubChem CID:

85084729

Reduced:

N9O11C46H57 (1)

Stoich.:

A9B11C46D57 (1)

Weight, g/mol:

911.388111

ΔHf, kcal/mol:

-400.13

Dipole, Da:

8.52

IP(EA), eV:

 -8.92(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)CN)C(=O)NCC(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)N6CCCC6C(=O)ON7C(=O)CCC7=O

DOS

IR

Vibrations