Geometry & MOs

Info

ID:

215584

PubChem CID:

85084945

Reduced:

S2N7O8H41C44 (1)

Stoich.:

A2B7C8D41E44 (1)

Weight, g/mol:

1063.537217

ΔHf, kcal/mol:

-139.67

Dipole, Da:

14.82

IP(EA), eV:

 -8.94(-2.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[6-amino-2-[[1-[2-[[2-[[5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=NNC3=CC=C(C=C3)C4=C(C=C(C=C4)NN=C5C=C(C(=O)C6=CC=CC=C65)C(=O)O)CNC(=O)CCN(CCS)CC(=O)NCCS)C=C(C2=O)C(=O)O

DOS

IR

Vibrations