Geometry & MOs

Info

ID:

215299

PubChem CID:

85084502

Reduced:

PN2O5C49H72 (1)

Stoich.:

AB2C5D49E72 (1)

Weight, g/mol:

800.450451

ΔHf, kcal/mol:

-235.06

Dipole, Da:

8.61

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754194

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid

Drug info:

PubChemData

Smile

C[N+](C)(C)CCOP(=O)(O)OCC(COCCCCCCCCCCCCCCCCC1=CC=CC=C1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations