Geometry & MOs

Info

ID:

215541

PubChem CID:

85084884

Reduced:

N5C72H81 (1)

Stoich.:

A5B72C81 (1)

Weight, g/mol:

1017.42729

ΔHf, kcal/mol:

210.66

Dipole, Da:

1.76

IP(EA), eV:

 -7.77(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-amino-11-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-17-benzyl-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCC1=C(C2=NC1=CC3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC(=CC6=C(C(=C2N6)C)CC)N5)C7=C8CC9CC(C8=C(C1=C7CC2CC1C2(C)C)C)C9(C)C)C1=C2CC3CC(C2=C(C2=C1CC1CC2C1(C)C)C)C3(C)C)C

DOS

IR

Vibrations