Geometry & MOs

Info

ID:

326970

PubChem CID:

126688780

Reduced:

SO4C24H30 (2)

Stoich.:

AB4C24D30 (2)

Weight, g/mol:

498.247835

ΔHf, kcal/mol:

-250.52

Dipole, Da:

2.21

IP(EA), eV:

 -8.0(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1)OC(=O)CC(=O)C(=O)S)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(CC2(C)C)OC(=S)CCC(=O)O)C)/C)/C

DOS

IR

Vibrations