Geometry & MOs

Info

ID:

215459

PubChem CID:

85084765

Reduced:

ReSN5O8C38H57 (1)

Stoich.:

ABC5D8E38F57 (1)

Weight, g/mol:

727.39787

ΔHf, kcal/mol:

-186.86

Dipole, Da:

6.32

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.867890

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CCCCNC(=O)C12CC3CC(C1)CC(C3)C2)C(=O)NC(CS)C(=O)NC(C(C)C)C(=O)O)NC(=O)C4=CC=CC=C4.[O-2].[Re]

DOS

IR

Vibrations