Geometry & MOs

Info

ID:

176276

PubChem CID:

76023511

Reduced:

O5N7C30H33 (1)

Stoich.:

A5B7C30D33 (1)

Weight, g/mol:

1025.424514

ΔHf, kcal/mol:

-105.11

Dipole, Da:

4.82

IP(EA), eV:

 -8.89(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[19-amino-7,10-bis(2-amino-2-oxoethyl)-13-butan-2-yl-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=NCOC(=O)C)N)C

DOS

IR

Vibrations