Geometry & MOs

Info

ID:

223274

PubChem CID:

85334776

Reduced:

S2N17O23C55H87 (1)

Stoich.:

A2B17C23D55E87 (1)

Weight, g/mol:

1417.687129

ΔHf, kcal/mol:

-1072.05

Dipole, Da:

11.29

IP(EA), eV:

 -9.34(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[[2-[2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[[4-carboxy-1-[[3-carboxy-1-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CN=CN1)C(=O)NCC(=O)NC(CS)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)N

DOS

IR

Vibrations