Geometry & MOs

Info

ID:

502

PubChem CID:

2884

Reduced:

S2N11O11C50H67 (1)

Stoich.:

A2B11C11D50E67 (1)

Weight, g/mol:

1061.446294

ΔHf, kcal/mol:

-464.88

Dipole, Da:

2.76

IP(EA), eV:

 -8.77(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Drug info:

PubChemData

Smile

CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O

DOS

IR

Vibrations