Geometry & MOs

Info

ID:

215705

PubChem CID:

85085115

Reduced:

O6N7H46C50 (1)

Stoich.:

A6B7C46D50 (1)

Weight, g/mol:

1223.656361

ΔHf, kcal/mol:

194.92

Dipole, Da:

12.43

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.967087

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[[1-[[1-[[1-[[6-amino-1-[[1-[[6-(diaminomethylideneamino)-1-[2-(ethylcarbamoyl)azetidin-1-yl]-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7OC8C(C(C(C(O8)CO)O)O)O)C9=CC=[N+](C=C9)C)C1=CC=[N+](C=C1)C)N3

DOS

IR

Vibrations