Geometry & MOs

Info

ID:

298842

PubChem CID:

117661623

Reduced:

N3O3C23H23 (1)

Stoich.:

A3B3C23D23 (1)

Weight, g/mol:

3150.485347

ΔHf, kcal/mol:

-57.16

Dipole, Da:

1.8

IP(EA), eV:

-9.08(-1.64)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

(4S)-4-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-4-amino-2-[2-[2-[1-[[(2S)-6-amino-1-[[4-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S,3R)-3-hydroxy-1-[[1-[[(2S,3R)-3-hydroxy-1-[[(5S)-1-hydroxy-5-(methylamino)-3,4-dioxo-6-sulfanylhexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(4R)-4-(methylamino)-2,3-dioxo-5-sulfanylpentyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)C2C(=O)CC(C2=O)CCNC(=O)C3=NC=C(C=C3)C#N)C

DOS

IR

Vibrations