Geometry & MOs

Info

ID:

47494

PubChem CID:

10533426

Reduced:

SN8O13C34H52 (1)

Stoich.:

AB8C13D34E52 (1)

Weight, g/mol:

701.36225

ΔHf, kcal/mol:

-568.18

Dipole, Da:

4.34

IP(EA), eV:

 -9.93(-1.93)

Spin(Sz, S2):

 None, None

Charge, e:

 1

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

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)C3=C[N+](=CC=C3)C.COS(=O)(=O)[O-]

DOS

IR

Vibrations