Geometry & MOs

Info

ID:

432826

PubChem CID:

135172963

Reduced:

OH27C40 (2)

Stoich.:

AB27C40 (2)

Weight, g/mol:

1005.562056

ΔHf, kcal/mol:

247.7

Dipole, Da:

2.33

IP(EA), eV:

 -8.4(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=C(C(=C(C3=C2C4=CC=CC=C4C5=CC=CC=C53)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=C(C=C8)C9=C(C1=C(C2=CC=CC=C2C2=CC=CC=C21)C(=C9C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)OC

DOS

IR

Vibrations