Geometry & MOs

Info

ID:

439442

PubChem CID:

135229216

Reduced:

N7H33C49 (1)

Stoich.:

A7B33C49 (1)

Weight, g/mol:

970.435772

ΔHf, kcal/mol:

283.7

Dipole, Da:

1.51

IP(EA), eV:

 -8.35(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(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-methylpentanoic acid

Drug info:

PubChemData

Smile

CC1C=C2C=CC3=C(C2=NC1C4=CC(=CC(=C4)C5=NC6=C(C=CC7=C6N=CC=C7)C=C5)N)N=C(C=C3)C8=CC=CC(=C8)C9=NC1=C(C=CC2=C1N=CC=C2)C=C9

DOS

IR

Vibrations