Geometry & MOs

Info

ID:

215707

PubChem CID:

85085118

Reduced:

NO24C61H95 (1)

Stoich.:

AB24C61D95 (1)

Weight, g/mol:

1228.565424

ΔHf, kcal/mol:

-1071.11

Dipole, Da:

11.53

IP(EA), eV:

 -7.92(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[1-[[1-[[1-[[6-amino-1-[[2-[[1-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7NC)O)O)O)CO)O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)COC1C(C(C(CO1)O)O)O)O)O)O)O)O)O)C)C

DOS

IR

Vibrations