Geometry & MOs

Info

ID:

297719

PubChem CID:

117626736

Reduced:

ISN5O9C42H62 (1)

Stoich.:

ABC5D9E42F62 (1)

Weight, g/mol:

646.337793

ΔHf, kcal/mol:

-403.45

Dipole, Da:

6.54

IP(EA), eV:

 -9.25(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[[3-[[(3S,3aS)-2-[(2S)-3,3-dimethyl-2-(propan-2-yloxycarbonylamino)butanoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CCCC(=O)OCN([C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)I)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]3CCCCN3C

DOS

IR

Vibrations