Geometry & MOs

Info

ID:

80350

PubChem CID:

49834115

Reduced:

ClN3O5C31H35 (1)

Stoich.:

AB3C5D31E35 (1)

Weight, g/mol:

842.296357

ΔHf, kcal/mol:

-139.55

Dipole, Da:

6.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750778

Charge, e:

 0

Chem-info

IUPAC name:

methyl (Z,3S)-5-chloro-3-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate

Drug info:

PubChemData

Smile

C[N+]1(CCC(CC1)OC(=O)NC2=C(C=C(C=C2)CCCC(=O)NC3=C(C=C(C=C3)C(=O)O)Cl)C4=CC=CC=C4)C

DOS

IR

Vibrations