Geometry & MOs

Info

ID:

179144

PubChem CID:

76441067

Reduced:

NSO4H18C19 (2)

Stoich.:

ABC4D18E19 (2)

Weight, g/mol:

1538.741482

ΔHf, kcal/mol:

-240.47

Dipole, Da:

3.32

IP(EA), eV:

 -8.86(-1.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[2-[[2-[[2-[[2-[2,6-bis(fluoroamino)hexanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)C(CC(C(=O)O)N)(C(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46)SSCCC(C(=O)O)N

DOS

IR

Vibrations