Geometry & MOs

Info

ID:

229112

PubChem CID:

87566979

Reduced:

F4N9O11C87H114 (1)

Stoich.:

A4B9C11D87E114 (1)

Weight, g/mol:

1537.865218

ΔHf, kcal/mol:

-623.74

Dipole, Da:

2.12

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.759944

Charge, e:

 0

Chem-info

IUPAC name:

[4-[1-(4-amino-5-hydroxypentanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]-[5,6-dicarbamoyl-10-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1,10-dihydroxy-1,10-bis[1-[4-(methylamino)butanoyl]piperidin-3-yl]decan-5-yl]carbamic acid

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)C2=C(C=CC=C2F)C(CCCN(C(=O)[O-])C(CCCC(C3CCCN(C3)C(=O)CCCNC)(C4=C(C(=CC=C4)F)C5=CC=CC(=C5)C)O)(C(CCCC(C6CCCN(C6)C(=O)CCCNC)(C7=C(C(=CC=C7)F)C8=C(C=CC(=C8)C)F)O)C(=O)N)C(=O)N)(C9CCCN(C9)C(=O)CCC(CO)N)O

DOS

IR

Vibrations