Geometry & MOs

Info

ID:

80016

PubChem CID:

49832231

Reduced:

F2O2N7H27C28 (1)

Stoich.:

A2B2C7D27E28 (1)

Weight, g/mol:

958.460741

ΔHf, kcal/mol:

-65.13

Dipole, Da:

4.91

IP(EA), eV:

 -8.6(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

CCNC1=C(N=CC(=C1)C2=CC3=C4C(=CN=C3C=C2)N(C(=O)N4C5=C(N=C(C=C5)N6CC(C6)(F)F)C)C)CO

DOS

IR

Vibrations