Geometry & MOs

Info

ID:

7137

PubChem CID:

71348

Reduced:

S2N11O12C56H73 (1)

Stoich.:

A2B11C12D56E73 (1)

Weight, g/mol:

1155.488159

ΔHf, kcal/mol:

-502.7

Dipole, Da:

12.14

IP(EA), eV:

 -8.85(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

acetic acid;10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-naphthalen-2-ylpropanoyl)amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N.CC(=O)O

DOS

IR

Vibrations