Geometry & MOs

Info

ID:

80351

PubChem CID:

49834120

Reduced:

ClSN4O11C41H51 (1)

Stoich.:

ABC4D11E41F51 (1)

Weight, g/mol:

708.186807

ΔHf, kcal/mol:

-457.21

Dipole, Da:

6.4

IP(EA), eV:

 -9.01(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z,3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-5-chloro-5-methylsulfonylpent-4-enoic acid

Drug info:

PubChemData

Smile

CC(C)[C@H](C(=O)N[C@@H](CC(=O)OC)/C=C(/S(=O)(=O)C)\Cl)NC(=O)[C@H](CC1=CC=CC2=CC=CC=C21)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations