Geometry & MOs

Info

ID:

432283

PubChem CID:

135172416

Reduced:

S2N8O9C53H58 (1)

Stoich.:

A2B8C9D53E58 (1)

Weight, g/mol:

1014.376818

ΔHf, kcal/mol:

-223.62

Dipole, Da:

7.33

IP(EA), eV:

 -9.1(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=NOC(=C1)[C@@H]([C@H](C)C2=C(SC=N2)C3=CC=C(C=C3)CNC(=O)[C@@H]4C[C@](CN4C(=O)[C@H](C(C)C)N5CC6=CC=CC=C6C5=O)(CO)O)C(=O)N7C[C@@H](C[C@H]7C(=O)NCC8=CC=C(C=C8)C9=C(N=CS9)C)O

DOS

IR

Vibrations