Geometry & MOs

Info

ID:

80370

PubChem CID:

49834190

Reduced:

ClS2F3O4N5C28H31 (1)

Stoich.:

AB2C3D4E5F28G31 (1)

Weight, g/mol:

1000.632104

ΔHf, kcal/mol:

-242.13

Dipole, Da:

9.1

IP(EA), eV:

 -8.76(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid

Drug info:

PubChemData

Smile

C1CCN(CC1)CCOC2=NC(=CC(=N2)C3=CC=C(C=C3)C(F)(F)F)CNC(=O)[C@@H]4CCCN4S(=O)(=O)C5=CC=C(S5)Cl

DOS

IR

Vibrations