Geometry & MOs

Info

ID:

229438

PubChem CID:

87567651

Reduced:

N11O16C78H124 (1)

Stoich.:

A11B16C78D124 (1)

Weight, g/mol:

521.255957

ΔHf, kcal/mol:

-761.36

Dipole, Da:

6.76

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.759284

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(1R,3R,4S)-4-[isocyanato-[(2S)-4-methylsulfanyl-2-phenylmethoxybutanoyl]amino]-3-methoxy-1-methylcyclohexyl]carbamate

Drug info:

PubChemData

Smile

CCC(C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H]([C@H](C)C/C=C/C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)[O-])N(C)C(=O)[C@@H](C)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

DOS

IR

Vibrations