Geometry & MOs

Info

ID:

47493

PubChem CID:

10533414

Reduced:

N4O5C20H29 (2)

Stoich.:

A4B5C20D29 (2)

Weight, g/mol:

812.337455

ΔHf, kcal/mol:

-443.03

Dipole, Da:

8.69

IP(EA), eV:

 -9.16(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;methyl sulfate

Drug info:

PubChemData

Smile

C[C@H](C(=O)N[C@H]([C@@H](C1=CC=CC=C1)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

DOS

IR

Vibrations