Geometry & MOs

Info

ID:

192084

PubChem CID:

78225727

Reduced:

PN7O12C19H25 (1)

Stoich.:

AB7C12D19E25 (1)

Weight, g/mol:

1724.916438

ΔHf, kcal/mol:

-488.56

Dipole, Da:

2.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.765305

Charge, e:

 1

Chem-info

IUPAC name:

[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium

Drug info:

PubChemData

Smile

C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P+](O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)CO)O)O

DOS

IR

Vibrations