Geometry & MOs

Info

ID:

224515

PubChem CID:

85344295

Reduced:

SN8O8C60H90 (1)

Stoich.:

AB8C8D60E90 (1)

Weight, g/mol:

1083.437855

ΔHf, kcal/mol:

-199.03

Dipole, Da:

19.87

IP(EA), eV:

 -5.69(-2.67)

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)-14-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCCCC(C)CC1C(=O)N(C(C(=NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N1)CCC#N)C)C)CC(C)CCCC)CC2=CN(C3=CC=CC=C32)OC)C)CC(C)C)SCC4=CC=CC=C4)CC(C)C)C

DOS

IR

Vibrations