Geometry & MOs

Info

ID:

223036

PubChem CID:

85334120

Reduced:

N11O16C43H63 (1)

Stoich.:

A11B16C43D63 (1)

Weight, g/mol:

991.500832

ΔHf, kcal/mol:

-732.88

Dipole, Da:

10.23

IP(EA), eV:

 -8.89(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[6-amino-2-[[2-[[4-amino-2-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CO)NC(=O)C3CCCN3

DOS

IR

Vibrations