Geometry & MOs

Info

ID:

17089

PubChem CID:

483676

Reduced:

SN6O14C42H54 (1)

Stoich.:

AB6C14D42E54 (1)

Weight, g/mol:

898.341872

ΔHf, kcal/mol:

-622.94

Dipole, Da:

14.86

IP(EA), eV:

 -9.21(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxopropan-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](CC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)O

DOS

IR

Vibrations