Geometry & MOs

Info

ID:

215458

PubChem CID:

85084763

Reduced:

PSN5O13C45H52 (1)

Stoich.:

ABC5D13E45F52 (1)

Weight, g/mol:

930.348537

ΔHf, kcal/mol:

-544.22

Dipole, Da:

12.42

IP(EA), eV:

 -8.81(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 -2

Chem-info

IUPAC name:

2-[[2-[[6-(adamantane-1-carbonylamino)-2-[(2-benzamido-3-methylpentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid;oxygen(2-);rhenium

Drug info:

PubChemData

Smile

CC1CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(OCCC#N)SC3CC(OC3COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=C(C=C6)OC)N7CC(C(=O)NC7=O)C)OC(=O)C

DOS

IR

Vibrations