Geometry & MOs

Info

ID:

167450

PubChem CID:

74830139

Reduced:

N4O6C25H28 (1)

Stoich.:

A4B6C25D28 (1)

Weight, g/mol:

1280.546202

ΔHf, kcal/mol:

-141.82

Dipole, Da:

5.03

IP(EA), eV:

 -8.88(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[4-amino-2-[[2-[[1-[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

Drug info:

PubChemData

Smile

CN1C2CCC1CN(CC2)C(=O)OC3=CC=C(C=C3)N=NC4=CC=CC=C4.C(=CC(=O)O)C(=O)O

DOS

IR

Vibrations