Geometry & MOs

Info

ID:

17613

PubChem CID:

507552

Reduced:

SN7O13C51H65 (1)

Stoich.:

AB7C13D51E65 (1)

Weight, g/mol:

1015.436106

ΔHf, kcal/mol:

-570.78

Dipole, Da:

6.53

IP(EA), eV:

 -9.7(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)NCCC4=CC=CC=C4

DOS

IR

Vibrations