Geometry & MOs

Info

ID:

223172

PubChem CID:

85334635

Reduced:

N3O3C17H23 (4)

Stoich.:

A3B3C17D23 (4)

Weight, g/mol:

1269.609731

ΔHf, kcal/mol:

-522.14

Dipole, Da:

7.44

IP(EA), eV:

 -8.25(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[[4-amino-2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[1-[[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC(C)C)NC(=O)N7CCCCCC7

DOS

IR

Vibrations