Geometry & MOs

Info

ID:

215591

PubChem CID:

85084953

Reduced:

O11N13C52H85 (1)

Stoich.:

A11B13C52D85 (1)

Weight, g/mol:

1068.490995

ΔHf, kcal/mol:

-532.35

Dipole, Da:

10.97

IP(EA), eV:

 -9.19(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-carboxy-2-[[1-[2-[[4-carboxy-2-[2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoic 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(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)C=C)NC(=O)CNC(=O)CN(C)C(=O)C

DOS

IR

Vibrations