Geometry & MOs

Info

ID:

80036

PubChem CID:

49832353

Reduced:

ClSN4O11C41H57 (1)

Stoich.:

ABC4D11E41F57 (1)

Weight, g/mol:

800.36663

ΔHf, kcal/mol:

-494.19

Dipole, Da:

6.1

IP(EA), eV:

 -9.84(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (E,3S)-5-ethylsulfonyl-3-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-phenylacetyl]amino]butanoyl]amino]pent-4-enoate

Drug info:

PubChemData

Smile

CC(C)[C@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)/C=C(/S(=O)(=O)C(C)C)\Cl)NC(=O)[C@H](C1=CC=CC=C1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC2=CC=CC=C2

DOS

IR

Vibrations