Geometry & MOs

Info

ID:

12078

PubChem CID:

129777

Reduced:

O8N10C39H58 (1)

Stoich.:

A8B10C39D58 (1)

Weight, g/mol:

794.443909

ΔHf, kcal/mol:

-250.34

Dipole, Da:

11.45

IP(EA), eV:

 -8.16(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)N

DOS

IR

Vibrations