Geometry & MOs

Info

ID:

223124

PubChem CID:

85334539

Reduced:

P3S4N6O20C42H58 (1)

Stoich.:

A3B4C6D20E42F58 (1)

Weight, g/mol:

1188.55235

ΔHf, kcal/mol:

-1021.89

Dipole, Da:

12.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.136718

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C=C2)S(=O)(=O)O)C(C1=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)NCCSSC5=CN(C(=O)N=C5N)C6CC(C(O6)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)(C)C

DOS

IR

Vibrations