Geometry & MOs

Info

ID:

439443

PubChem CID:

135229217

Reduced:

SN6O14C47H66 (1)

Stoich.:

AB6C14D47E66 (1)

Weight, g/mol:

1067.45215

ΔHf, kcal/mol:

-578.8

Dipole, Da:

8.02

IP(EA), eV:

 -9.12(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2,5-dioxopyrrolidin-1-yl) (2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoate

Drug info:

PubChemData

Smile

CCCC(=O)OCN([C@@H](C[C@@H](C1=NC(=CS1)C(=O)N[C@H](CC2=CC=C(C=C2)OC(=O)ON3C(=O)CCC3=O)C[C@@H](C)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@@H](C(C)CC)NC(=O)[C@@H]4CCCCN4C

DOS

IR

Vibrations