Geometry & MOs

Info

ID:

215411

PubChem CID:

85084694

Reduced:

BF3N6O7C47H60 (1)

Stoich.:

AB3C6D7E47F60 (1)

Weight, g/mol:

888.38064

ΔHf, kcal/mol:

-467.11

Dipole, Da:

10.03

IP(EA), eV:

 -9.3(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-carboxy-1-oxopropan-2-yl]amino]-6-[(2-methylphenyl)carbamoylamino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]benzoic acid

Drug info:

PubChemData

Smile

B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CCC4=CC=C(C=C4)C(F)(F)F)NC(=O)C5CC(CN5C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C6=NC=CN=C6)OCC7=CC=CC=C7

DOS

IR

Vibrations