Geometry & MOs

Info

ID:

223126

PubChem CID:

85334543

Reduced:

O13N15C57H87 (1)

Stoich.:

A13B15C57D87 (1)

Weight, g/mol:

1193.556432

ΔHf, kcal/mol:

-574.64

Dipole, Da:

15.68

IP(EA), eV:

 -9.04(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[5-amino-2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(C)NC(=O)C(CCCCN)N

DOS

IR

Vibrations