Geometry & MOs

Info

ID:

328725

PubChem CID:

126726930

Reduced:

ISO3N6C18H19 (1)

Stoich.:

ABC3D6E18F19 (1)

Weight, g/mol:

1232.662752

ΔHf, kcal/mol:

-28.93

Dipole, Da:

5.16

IP(EA), eV:

 -8.76(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

Drug info:

PubChemData

Smile

CNC(=O)[C@@H]1C([C@@H]([C@@H](S1)N2C=NC3=C(N=CN=C32)NCC4=CC(=CC=C4)I)O)O

DOS

IR

Vibrations