Geometry & MOs

Info

ID:

395631

PubChem CID:

135026059

Reduced:

N6O8C41H48 (1)

Stoich.:

A6B8C41D48 (1)

Weight, g/mol:

1248.643748

ΔHf, kcal/mol:

-291.34

Dipole, Da:

3.82

IP(EA), eV:

 -8.64(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-[3-[(2-acetamido-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]-N-[1-[[1-[[1-[[2-[[1-[[(2S)-1-[(1-amino-1-oxohexan-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)O

DOS

IR

Vibrations