Geometry & MOs

Info

ID:

223177

PubChem CID:

85334640

Reduced:

N8O13C60H76 (1)

Stoich.:

A8B13C60D76 (1)

Weight, g/mol:

1273.721664

ΔHf, kcal/mol:

-423.1

Dipole, Da:

10.98

IP(EA), eV:

 -7.83(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CCCCCCOC(C)C1=C2C=C3C(=C(C(=CC4=NC5=C(CC(=O)C5=C4C)C6=NC(=CC(=C1C)N2)C(C6CCC(=O)NC7=CC=C(C=C7)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)C)N3)CC)C

DOS

IR

Vibrations