Geometry & MOs

Info

ID:

328573

PubChem CID:

126725336

Reduced:

ClN3O4C33H38 (1)

Stoich.:

AB3C4D33E38 (1)

Weight, g/mol:

1065.641546

ΔHf, kcal/mol:

-134.31

Dipole, Da:

3.34

IP(EA), eV:

 -9.1(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C1=CC=CC=C1Cl)N(CC2=CC=C(C=C2)C(=O)OC)C(=O)[C@@H]3CC4=CC=CC=C4CN3C(=O)C(C(C)(C)C)N

DOS

IR

Vibrations