Geometry & MOs

Info

ID:

215600

PubChem CID:

85084964

Reduced:

O24C51H82 (1)

Stoich.:

A24B51C82 (1)

Weight, g/mol:

1079.475303

ΔHf, kcal/mol:

-1139.5

Dipole, Da:

8.19

IP(EA), eV:

 -9.74(0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[1-[[6-amino-1-[[1-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1

DOS

IR

Vibrations