Geometry & MOs

Info

ID:

424570

PubChem CID:

135123159

Reduced:

SO5N7C32H39 (1)

Stoich.:

AB5C7D32E39 (1)

Weight, g/mol:

731.321351

ΔHf, kcal/mol:

-104.5

Dipole, Da:

6.58

IP(EA), eV:

 -9.14(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-N-[2-(1,3-dihydroxypropan-2-ylamino)pyrimidin-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)[C@H](CC(=O)NCC(=O)NC)C4=C(C5=C(C=C4)N(N=N5)CC)C)C

DOS

IR

Vibrations