Geometry & MOs

Info

ID:

17336

PubChem CID:

493284

Reduced:

N6O14C45H58 (1)

Stoich.:

A6B14C45D58 (1)

Weight, g/mol:

906.401101

ΔHf, kcal/mol:

-615.67

Dipole, Da:

6.36

IP(EA), eV:

 -9.81(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CC=C)C(=O)O

DOS

IR

Vibrations