Geometry & MOs

Info

ID:

226434

PubChem CID:

87351968

Reduced:

SN5O5C33H34 (1)

Stoich.:

AB5C5D33E34 (1)

Weight, g/mol:

1080.452943

ΔHf, kcal/mol:

-98.41

Dipole, Da:

1.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756141

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate

Drug info:

PubChemData

Smile

CC(=O)[N+]1(CCC[C@H]1C(=O)N)C2=CC=C(C=C2)C3=CN=C(O3)C4=CC=C(C=C4)NC(=O)C5CC(=O)N(C5)CCC6=CC=CS6

DOS

IR

Vibrations