Geometry & MOs

Info

ID:

222985

PubChem CID:

85333659

Reduced:

BF3O5N7C41H47 (1)

Stoich.:

AB3C5D7E41F47 (1)

Weight, g/mol:

791.323202

ΔHf, kcal/mol:

-366.89

Dipole, Da:

6.62

IP(EA), eV:

 -8.89(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

B1(OC2C3CC(C3(C)C)CC2(O1)C)C(CC)NC(=O)C4CC(C5=NC=C(C(=O)N45)NCC6=CC(=CC=C6)C(F)(F)F)(C)NC(=O)NC7=CC(=NC8=CC=CC=C87)C

DOS

IR

Vibrations