Geometry & MOs

Info

ID:

147589

PubChem CID:

53787245

Reduced:

N4O9C30H34 (1)

Stoich.:

A4B9C30D34 (1)

Weight, g/mol:

594.232579

ΔHf, kcal/mol:

-302.55

Dipole, Da:

5.6

IP(EA), eV:

 -9.2(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)C2=NC3=C(O2)C(=CC=C3)OC)OC4=CC=CC=C4)NC(=O)C

DOS

IR

Vibrations