Geometry & MOs

Info

ID:

16146

PubChem CID:

460201

Reduced:

N5O6C40H55 (1)

Stoich.:

A5B6C40D55 (1)

Weight, g/mol:

701.415235

ΔHf, kcal/mol:

-246.44

Dipole, Da:

2.86

IP(EA), eV:

 -9.11(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-(butylamino)-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CCCCN[C@H]([C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2)O)C(=O)N[C@@H](C(C)C)C(=O)NCC3=CC=CC=C3

DOS

IR

Vibrations