Geometry & MOs

Info

ID:

326965

PubChem CID:

126688771

Reduced:

NO5C28H39 (2)

Stoich.:

AB5C28D39 (2)

Weight, g/mol:

576.261771

ΔHf, kcal/mol:

-420.94

Dipole, Da:

4.49

IP(EA), eV:

 -8.41(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-1-[[(4S,7S,9aS)-1,1,5-trioxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)CCNC(=O)OC(C)(C)C)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)OC(=O)CCNC(=O)OC(C)(C)C)C)C)C

DOS

IR

Vibrations