Geometry & MOs

Info

ID:

223050

PubChem CID:

85334272

Reduced:

SN12O12C48H82 (1)

Stoich.:

AB12C12D48E82 (1)

Weight, g/mol:

1051.482204

ΔHf, kcal/mol:

-612.31

Dipole, Da:

12.75

IP(EA), eV:

 -9.33(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCCCN)N

DOS

IR

Vibrations