Geometry & MOs

Info

ID:

215598

PubChem CID:

85084962

Reduced:

O13N14C49H80 (1)

Stoich.:

A13B14C49D80 (1)

Weight, g/mol:

1074.317915

ΔHf, kcal/mol:

-558.68

Dipole, Da:

14.36

IP(EA), eV:

 -9.2(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[3-carboxy-1-[[4-carboxy-1-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[[3-carboxy-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCCC(C(=O)NC(C(C)CC)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C(C(C)C)NC(=O)CNC(=O)CN(C)C(=O)C

DOS

IR

Vibrations