Geometry & MOs

Info

ID:

162596

PubChem CID:

57395168

Reduced:

ClOF2N3H14C21 (1)

Stoich.:

ABC2D3E14F21 (1)

Weight, g/mol:

2045.057539

ΔHf, kcal/mol:

-42.54

Dipole, Da:

5.06

IP(EA), eV:

-9.12(-1.18)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2R)-1-amino-3-(2-amino-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C1=CC=NC(=C1)N(CC2=CC(=O)NC3=C2C=CC(=C3F)F)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations