Geometry & MOs

Info

ID:

215511

PubChem CID:

85084844

Reduced:

BrSN4O10C48H75 (1)

Stoich.:

ABC4D10E48F75 (1)

Weight, g/mol:

982.45889

ΔHf, kcal/mol:

-416.9

Dipole, Da:

7.74

IP(EA), eV:

 -8.83(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCCCCCCCC(C(=O)O)C(CCCCCCCC)(C(=O)O)S(=O)(=O)O.CCON=C(C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)C4=CC=C(C=C4)Br

DOS

IR

Vibrations