Geometry & MOs

Info

ID:

145307

PubChem CID:

53495691

Reduced:

ClNO5C20H20 (1)

Stoich.:

ABC5D20E20 (1)

Weight, g/mol:

1055.622661

ΔHf, kcal/mol:

-160.93

Dipole, Da:

4.0

IP(EA), eV:

-8.79(-0.54)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

(4S)-4-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1(C(C2=C(O1)C=CC(=C2)Cl)NC3=CC=CC=C3)C(=O)OCC

DOS

IR

Vibrations