Geometry & MOs

Info

ID:

223158

PubChem CID:

85334611

Reduced:

N9O19C61H87 (1)

Stoich.:

A9B19C61D87 (1)

Weight, g/mol:

1250.490738

ΔHf, kcal/mol:

-829.77

Dipole, Da:

9.71

IP(EA), eV:

 -8.88(-1.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-[[1-[[2-[[2-[2-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C6CCCN6C(=O)CNC(=O)NCCN7CCOCC7)O

DOS

IR

Vibrations