Geometry & MOs

Info

ID:

17005

PubChem CID:

481985

Reduced:

N5O8C40H57 (1)

Stoich.:

A5B8C40D57 (1)

Weight, g/mol:

735.420714

ΔHf, kcal/mol:

-342.65

Dipole, Da:

4.13

IP(EA), eV:

 -8.9(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-(2-pyridin-2-ylethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCCC2=CC=CC=N2)[C@@H](CNC[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)O)NC(=O)OC

DOS

IR

Vibrations