Geometry & MOs

Info

ID:

17305

PubChem CID:

492306

Reduced:

SN6O14C37H58 (1)

Stoich.:

AB6C14D37E58 (1)

Weight, g/mol:

842.373172

ΔHf, kcal/mol:

-705.18

Dipole, Da:

7.31

IP(EA), eV:

 -9.98(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-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](CC1CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CS)C(=O)O

DOS

IR

Vibrations