Geometry & MOs

Info

ID:

16439

PubChem CID:

469117

Reduced:

BrSO4N5C34H44 (1)

Stoich.:

ABC4D5E34F44 (1)

Weight, g/mol:

697.22974

ΔHf, kcal/mol:

-128.6

Dipole, Da:

6.95

IP(EA), eV:

 -8.94(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-4-[(4-bromothiophen-2-yl)methyl]-N-tert-butyl-1-[(2S,4S)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]piperazine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@H](CC2=CC=NC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CC(=CS5)Br

DOS

IR

Vibrations