Geometry & MOs

Info

ID:

298112

PubChem CID:

117647559

Reduced:

N5O5C38H61 (1)

Stoich.:

A5B5C38D61 (1)

Weight, g/mol:

451.341007

ΔHf, kcal/mol:

-266.43

Dipole, Da:

6.06

IP(EA), eV:

 -8.94(0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (E,4S)-4-[[(2S)-2-[(1,4-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

Drug info:

PubChemData

Smile

CC(C)[C@@H](/C=C(\C)/C(=O)N1CCC[C@H]1C(=O)NC(CC2=CC=CC=C2)CO)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H]3CCCCN3C(C)C

DOS

IR

Vibrations