Geometry & MOs

Info

ID:

432655

PubChem CID:

135172791

Reduced:

FN5O8C42H68 (1)

Stoich.:

AB5C8D42E68 (1)

Weight, g/mol:

963.515106

ΔHf, kcal/mol:

-404.92

Dipole, Da:

6.26

IP(EA), eV:

 -9.32(-0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N[C@@H](CC1C(=C1C)C)[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC(=CC=C2)F)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC

DOS

IR

Vibrations