Geometry & MOs

Info

ID:

215519

PubChem CID:

85084855

Reduced:

N7O14C49H79 (1)

Stoich.:

A7B14C49D79 (1)

Weight, g/mol:

990.441543

ΔHf, kcal/mol:

-520.61

Dipole, Da:

6.35

IP(EA), eV:

 -8.7(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-butan-2-yl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC=C(C)C(=O)C(C)C=C(C)C1C(CCC(O1)(C(C)(C(=O)NC2C(OC(=O)C(NC(=O)C3CCCNN3C(=O)C(CC(=O)C(N(C(=O)C4CCCNN4C2=O)O)C)CC(C)C)C(C)O)C(C)C)O)O)C

DOS

IR

Vibrations