Geometry & MOs

Info

ID:

168658

PubChem CID:

74999855

Reduced:

PSO3C19H24 (1)

Stoich.:

ABC3D19E24 (1)

Weight, g/mol:

1229.586293

ΔHf, kcal/mol:

-158.52

Dipole, Da:

0.71

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757660

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-sulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OP(=S)(C)[O-]

DOS

IR

Vibrations