Geometry & MOs

Info

ID:

223297

PubChem CID:

85334816

Reduced:

O17C36H53 (2)

Stoich.:

A17B36C53 (2)

Weight, g/mol:

1538.893297

ΔHf, kcal/mol:

-1510.52

Dipole, Da:

9.51

IP(EA), eV:

 -8.48(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[1-[[1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[2-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C3C4CCC5(C(C4(CC(C3OC6C(C(C(C(O6)CO)O)O)O)O)C)CC=C7C5(CCC8(C7CC(CC8)(C)C)C(=O)O)CO)C)C)OC(=O)C=CC9=CC(=C(C=C9)OC)OC)OC1C(C(C(C(O1)COC(=O)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O

DOS

IR

Vibrations