Geometry & MOs

Info

ID:

388917

PubChem CID:

134990603

Reduced:

N3O8C26H42 (2)

Stoich.:

A3B8C26D42 (2)

Weight, g/mol:

703.40171

ΔHf, kcal/mol:

-797.06

Dipole, Da:

10.52

IP(EA), eV:

 -9.48(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(2R)-1-[[(2S)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

Drug info:

PubChemData

Smile

CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCC2C(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)O)O

DOS

IR

Vibrations