Geometry & MOs

Info

ID:

162327

PubChem CID:

57394315

Reduced:

NO6C20H21 (1)

Stoich.:

AB6C20D21 (1)

Weight, g/mol:

3279.858883

ΔHf, kcal/mol:

-195.11

Dipole, Da:

9.07

IP(EA), eV:

-8.93(-0.9)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2R)-1-amino-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)CCC(=O)NC2=CC3=C(C=C2)C(=O)OC3

DOS

IR

Vibrations