Geometry & MOs

Info

ID:

222978

PubChem CID:

85333616

Reduced:

P4N6O17C22H23 (1)

Stoich.:

A4B6C17D22E23 (1)

Weight, g/mol:

772.444303

ΔHf, kcal/mol:

-790.68

Dipole, Da:

16.03

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.768705

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC2=CC3=C(C=C2)[NH+]=C4C=CC(=O)C=C4O3)N5C=NC6C5=NC(=NC6=O)N

DOS

IR

Vibrations