Geometry & MOs

Info

ID:

15665

PubChem CID:

447065

Reduced:

N5O6C30H31 (1)

Stoich.:

A5B6C30D31 (1)

Weight, g/mol:

557.227434

ΔHf, kcal/mol:

-123.54

Dipole, Da:

4.44

IP(EA), eV:

 -9.12(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[7-[2-[4-[(2S)-2-[[2-[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl]amino]-3-methoxy-3-oxopropyl]phenyl]ethynyl]-1H-indol-3-yl]-2-oxoacetic acid

Drug info:

PubChemData

Smile

COC(=O)[C@H](CC1=CC=C(C=C1)C#CC2=C3C(=CC=C2)C(=CN3)C(=O)C(=O)O)NC(=O)C[C@H]4CCCN(C4)C(=N)N

DOS

IR

Vibrations