Geometry & MOs

Info

ID:

223048

PubChem CID:

85334258

Reduced:

SO13N14C44H80 (1)

Stoich.:

AB13C14D44E80 (1)

Weight, g/mol:

1046.444422

ΔHf, kcal/mol:

-665.69

Dipole, Da:

2.15

IP(EA), eV:

 -8.58(0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[3-carboxy-1-[[3-methyl-1-[[3-methyl-1-[[1-[[1-(4-methyl-2-oxochromen-7-yl)oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)O)NC(=O)C(C)NC(=O)C(C)N

DOS

IR

Vibrations