Geometry & MOs

Info

ID:

316280

PubChem CID:

126630566

Reduced:

N11H103C166 (1)

Stoich.:

A11B103C166 (1)

Weight, g/mol:

494.310435

ΔHf, kcal/mol:

780.24

Dipole, Da:

3.62

IP(EA), eV:

 -8.11(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3S)-1-[(2S)-2-[[(2S)-2-(2,2-dimethylbut-3-enoylamino)-3-methylbutanoyl]amino]-3-(oxan-4-yl)propanoyl]diazinane-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=CC=CC=C3C4=C2C=C(C=C4)C5=CC6=C(C=C5)N(C7=C6C=C(C=C7)C8=CC9=C(C=C8)C1=CC=CC=C1N9C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC(=NC(=N1)C1=CC(=CC=C1)N1C2=C(C=C(C=C2)C2=CC3=C(C=C2)C2=CC=CC=C2N3C2=CC=CC=C2)C2=C1C=CC(=C2)C1=CC2=C(C=C1)C1=CC=CC=C1N2C1=CC=CC=C1)C1=CC=C(C=C1)N1C2=C(C=C(C=C2)C2=CC3=C(C=C2)C2=CC=CC=C2N3C2=CC=CC=C2)C2=C1C=CC(=C2)C1=CC2=C(C=C1)C1=CC=CC=C1N2C1=CC=CC=C1

DOS

IR

Vibrations