Geometry & MOs

Info

ID:

223248

PubChem CID:

85334746

Reduced:

SN16O16C64H88 (1)

Stoich.:

AB16C16D64E88 (1)

Weight, g/mol:

1369.54561

ΔHf, kcal/mol:

-645.2

Dipole, Da:

2.09

IP(EA), eV:

 -8.96(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-5-[[1-[[4-amino-1-[2-[[3-carboxy-1-[[1-[[3-carboxy-1-[[4-carboxy-1-[[1-[[1-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)N1CCCC1C(=O)O)NC(=O)CNC(=O)C2CCCN2C(=O)C(CC3=CN=CN3)NC(=O)C(CCSC)NC(=O)C4CCCN4C(=O)C(CO)NC(=O)C(CC5=CN=CN5)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CO)N

DOS

IR

Vibrations