Geometry & MOs

Info

ID:

161628

PubChem CID:

57392179

Reduced:

O3N5H21C24 (1)

Stoich.:

A3B5C21D24 (1)

Weight, g/mol:

1311.624786

ΔHf, kcal/mol:

66.08

Dipole, Da:

7.12

IP(EA), eV:

 -9.06(-1.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

C1CCC(C1)/C=N/NC(=O)C2=NC(=C3C(=C2)C4=CC=CC=C4N3)C5=CC(=CC=C5)[N+](=O)[O-]

DOS

IR

Vibrations