Geometry & MOs

Info

ID:

215632

PubChem CID:

85085008

Reduced:

SCl2F9N10O11C39H47 (1)

Stoich.:

AB2C9D10E11F39G47 (1)

Weight, g/mol:

1105.580796

ΔHf, kcal/mol:

-882.81

Dipole, Da:

8.69

IP(EA), eV:

 -9.0(-2.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC(C)(C)C(=O)N4CCN(CC4)C(=O)C(CCCCN=C(N)N)N=C(N)N)Cl)C=C1.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations