Geometry & MOs

Info

ID:

224161

PubChem CID:

85338961

Reduced:

N9O11C40H51 (1)

Stoich.:

A9B11C40D51 (1)

Weight, g/mol:

847.354091

ΔHf, kcal/mol:

-450.55

Dipole, Da:

13.76

IP(EA), eV:

 -8.47(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(C(C)O)NC(=O)CNC(=O)CNC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)O)N

DOS

IR

Vibrations