Geometry & MOs

Info

ID:

299803

PubChem CID:

117695694

Reduced:

O7N10C54H78 (1)

Stoich.:

A7B10C54D78 (1)

Weight, g/mol:

1137.622267

ΔHf, kcal/mol:

-315.35

Dipole, Da:

13.4

IP(EA), eV:

 -9.05(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-N-[(3S,5S)-5-[[(1S)-2-(2-amino-2-oxoethoxy)-1-phenylethyl]carbamoyl]-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-(2-amino-2-oxoethoxy)-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1)NC[C@@H]2C[C@@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C)NC)NC(=O)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C)NC)C(=O)N[C@@H](C)C5=CC=CC=C5

DOS

IR

Vibrations