Geometry & MOs

Info

ID:

223099

PubChem CID:

85334508

Reduced:

O8N9C24H39 (2)

Stoich.:

A8B9C24D39 (2)

Weight, g/mol:

1162.478717

ΔHf, kcal/mol:

-739.15

Dipole, Da:

11.98

IP(EA), eV:

 -9.04(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-5-[[1-[[1-[[3-carboxy-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C3CCCN3)O

DOS

IR

Vibrations